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

C24H29N3O2 — CID 59253017

IUPAC2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCCCCNn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C24H29N3O2/c1-4-6-16-25-27-17(3)22(19-14-10-11-15-20(19)24(27)29)23(28)26-21(5-2)18-12-8-7-9-13-18/h7-15,21,25H,4-6,16H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeySBOIVBKKFXXJKD-NRFANRHFSA-N
MW391.52 g/mol
LogP4.53
Rot. Bonds8

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

2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 59253017) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID59253017
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCCCCNn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C24H29N3O2/c1-4-6-16-25-27-17(3)22(19-14-10-11-15-20(19)24(27)29)23(28)26-21(5-2)18-12-8-7-9-13-18/h7-15,21,25H,4-6,16H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeySBOIVBKKFXXJKD-NRFANRHFSA-N
XLogP4.53
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-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

[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
CID 150861130
2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253091
7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142335
5-bromo-N-[(1S)-1-(3-fluorophenyl)propyl]-2,4-dimethyl-6-oxo-1-(propylamino)pyridine-3-carboxamide
CID 53237391
5-bromo-2,4-dimethyl-N-[(1S)-2-methyl-1-phenylpropyl]-6-oxo-1-(propylamino)pyridine-3-carboxamide
CID 53237619
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
CID 87282294
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
3-(imidazol-1-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132471
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 59253017) is 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CCCCNn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is SBOIVBKKFXXJKD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-6-16-25-27-17(3)22(19-14-10-11-15-20(19)24(27)29)23(28)26-21(5-2)18-12-8-7-9-13-18/h7-15,21,25H,4-6,16H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 59253017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).