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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 50504-27-3, Brn 0764407, Nsc169484, Ergoline-8-carboxamide, n-butyl-6-methyl-, (8-beta)-, Dtxsid00964719, Nsc 169484

Molecular Formula

C₂₀H₂₇N₃O

Molecular Weight

325.4 g/mol

InChI Key

YWYWNPNJIAXPHW-UHFFFAOYSA-N

1 2D Structure

N-Butyl-6-Methylergoline-8-Carboxamide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

2.1.2 InChI

InChI=1S/C20H27N3O/c1-3-4-8-21-20(24)14-9-16-15-6-5-7-17-19(15)13(11-22-17)10-18(16)23(2)12-14/h5-7,11,14,16,18,22H,3-4,8-10,12H2,1-2H3,(H,21,24)

2.1.3 InChI Key

YWYWNPNJIAXPHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCNC(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 50504-27-3

2. Brn 0764407

3. Nsc169484

4. Ergoline-8-carboxamide, N-butyl-6-methyl-, (8-beta)-

5. Dtxsid00964719

6. Nsc 169484

7. Nsc-169484

8. N-butyl-6-methylergoline-8-carboximidic Acid

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇N₃O
Molecular Weight	325.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	325.215412493 g/mol
Monoisotopic Mass	325.215412493 g/mol
Topological Polar Surface Area	48.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1