2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C20H20ClN3O2 — CID 59253091

IUPAC2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(C)n(N)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-3-16(13-8-5-4-6-9-13)23-19(25)17-12(2)24(22)20(26)18-14(17)10-7-11-15(18)21/h4-11,16H,3,22H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyGGNJOSZCTOCKJJ-INIZCTEOSA-N
MW369.85 g/mol
LogP3.56
Rot. Bonds4

About 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 59253091) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID59253091
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(C)n(N)c(=O)c2c(Cl)cccc12)c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-3-16(13-8-5-4-6-9-13)23-19(25)17-12(2)24(22)20(26)18-14(17)10-7-11-15(18)21/h4-11,16H,3,22H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyGGNJOSZCTOCKJJ-INIZCTEOSA-N
XLogP3.56
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
CID 150861130
8-chloro-3-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132704
2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253017
4-acetyl-8-chloro-3-(1-phenylpropylamino)isochromen-1-one
CID 91540620
3,4-dichloro-N-(1-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 2931377
7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142335
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
2-amino-6-methoxy-N-(1-phenylpropyl)benzamide
CID 81394668
2-(2-chlorophenyl)-N-(1-phenylpropyl)acetamide
CID 17328141
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
CID 87282294
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
2-methyl-3-phenyl-N-[(1S)-1-phenylpropyl]naphthalene-1-carboxamide
CID 90487509

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 59253091) is 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(C)n(N)c(=O)c2c(Cl)cccc12)c1ccccc1.
What is the InChIKey of 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is GGNJOSZCTOCKJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-3-16(13-8-5-4-6-9-13)23-19(25)17-12(2)24(22)20(26)18-14(17)10-7-11-15(18)21/h4-11,16H,3,22H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 59253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).