N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide

C21H23N3O — CID 158602535

IUPACN-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
SMILESCc1cccc([C@@H](CN(C)C)NC(=O)c2ccc3cnccc3c2)c1
InChIInChI=1S/C21H23N3O/c1-15-5-4-6-17(11-15)20(14-24(2)3)23-21(25)18-7-8-19-13-22-10-9-16(19)12-18/h4-13,20H,14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyWEUZCFOSAOFVPA-HXUWFJFHSA-N
MW333.44 g/mol
LogP3.58
Rot. Bonds5

About N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide

N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide (PubChem CID 158602535) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
PubChem CID158602535
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
SMILESCc1cccc([C@@H](CN(C)C)NC(=O)c2ccc3cnccc3c2)c1
InChIInChI=1S/C21H23N3O/c1-15-5-4-6-17(11-15)20(14-24(2)3)23-21(25)18-7-8-19-13-22-10-9-16(19)12-18/h4-13,20H,14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyWEUZCFOSAOFVPA-HXUWFJFHSA-N
XLogP3.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)-1-(3-methylphenyl)ethyl]-3-(1H-indazol-5-yl)benzamide
CID 163763298
N-[1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 146521915
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide
CID 135141309
N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
6-bromo-N-[2-(dimethylamino)-1-phenylethyl]pyridine-3-carboxamide
CID 66462748
N-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-3-(1H-indazol-5-yl)benzamide
CID 146208984
4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 8937144
N-[2-(dimethylamino)-1-phenylethyl]-6-methylpyridine-2-carboxamide
CID 78845972

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide (CID 158602535) is N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide is Cc1cccc([C@@H](CN(C)C)NC(=O)c2ccc3cnccc3c2)c1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide?
The InChIKey is WEUZCFOSAOFVPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-5-4-6-17(11-15)20(14-24(2)3)23-21(25)18-7-8-19-13-22-10-9-16(19)12-18/h4-13,20H,14H2,1-3H3,(H,23,25)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide?
N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 158602535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).