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2D Structure
Also known as:
Molecular Formula
C40H38N4O7S
Molecular Weight
718.8  g/mol
InChI Key
IZXGHRZKSNKYIY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine;hydrate
2.1.2 InChI
InChI=1S/C23H16O6.C17H20N4S.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,18H,7-10H2,1-2H3;1H2
2.1.3 InChI Key
IZXGHRZKSNKYIY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.O
2.1.5 Isomeric SMILES
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.O
2.2 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 718.8 g/mol
Molecular Formula C40H38N4O7S
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass718.24612074 g/mol
Monoisotopic Mass718.24612074 g/mol
Topological Polar Surface Area172 A^2
Heavy Atom Count52
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Drug and Medication Information
4.1 Drug Information
1 of 2  
Drug NameZyprexa relprevv
Active IngredientOlanzapine pamoate
Dosage FormSuspension, extended release
RouteIntramuscular
Strengtheq 300mg base/vial; eq 210mg base/vial; eq 405mg base/vial
Market StatusPrescription
CompanyEli Lilly

2 of 2  
Drug NameZyprexa relprevv
Active IngredientOlanzapine pamoate
Dosage FormSuspension, extended release
RouteIntramuscular
Strengtheq 300mg base/vial; eq 210mg base/vial; eq 405mg base/vial
Market StatusPrescription
CompanyEli Lilly