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

C29H27N3O2 — CID 87282294

IUPAC1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
SMILESC#CCNCc1c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H27N3O2/c1-3-19-30-20-26-27(28(33)31-25(4-2)21-13-7-5-8-14-21)23-17-11-12-18-24(23)29(34)32(26)22-15-9-6-10-16-22/h1,5-18,25,30H,4,19-20H2,2H3,(H,31,33)/t25-/m0/s1
InChIKeyRQHDWMZEMADFNJ-VWLOTQADSA-N
MW449.55 g/mol
LogP4.59
Rot. Bonds8

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

1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide (PubChem CID 87282294) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
PubChem CID87282294
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
SMILESC#CCNCc1c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H27N3O2/c1-3-19-30-20-26-27(28(33)31-25(4-2)21-13-7-5-8-14-21)23-17-11-12-18-24(23)29(34)32(26)22-15-9-6-10-16-22/h1,5-18,25,30H,4,19-20H2,2H3,(H,31,33)/t25-/m0/s1
InChIKeyRQHDWMZEMADFNJ-VWLOTQADSA-N
XLogP4.59
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-(imidazol-1-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132471
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143406
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482
3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132795
1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 42630272
3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141687
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
CID 42630522

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide (CID 87282294) is 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide is C#CCNCc1c(C(=O)N[C@@H](CC)c2ccccc2)c2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide?
The InChIKey is RQHDWMZEMADFNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-3-19-30-20-26-27(28(33)31-25(4-2)21-13-7-5-8-14-21)23-17-11-12-18-24(23)29(34)32(26)22-15-9-6-10-16-22/h1,5-18,25,30H,4,19-20H2,2H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide?
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 87282294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).