1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-hydroxyiminoacetamide

2.1.2 InChI

InChI=1S/C28H29Cl2N3O4/c29-21-7-5-17-13-19(4-3-18(17)14-21)26(32-36)28(35)31-24(16-33-11-1-2-12-33)27(34)20-6-10-25(23(30)15-20)37-22-8-9-22/h3-7,10,13-15,22,24,27,34,36H,1-2,8-9,11-12,16H2,(H,31,35)/b32-26+/t24-,27-/m1/s1

2.1.3 InChI Key

KKPICUXVKQINHS-CBVQJHSZSA-N

2.1.4 Canonical SMILES

C1CCN(C1)CC(C(C2=CC(=C(C=C2)OC3CC3)Cl)O)NC(=O)C(=NO)C4=CC5=C(C=C4)C=C(C=C5)Cl

2.1.5 Isomeric SMILES

C1CCN(C1)C[C@H]([C@@H](C2=CC(=C(C=C2)OC3CC3)Cl)O)NC(=O)/C(=N/O)/C4=CC5=C(C=C4)C=C(C=C5)Cl

2.2 Other Identifiers

2.2.1 UNII

T6GUK68SDC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schembl16586788

2. Al01211

3. Al-01211

4. N-[(1r,2r)-2-(3-chloro-4-cyclopropoxyphenyl)-2-hydroxy-1-(pyrrolidinylmethyl)ethyl]-2-(6-chloro(2-naphthyl))-2-(hydroxyimino)acetamide

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₉Cl₂N₃O₄
Molecular Weight	542.4 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	94.4
Heavy Atom Count	37
Formal Charge	0
Complexity	806
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AL01211

AL01211

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