(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid

C25H27N3O4 — CID 167498401

IUPAC(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(N[C@@H](C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12
InChIInChI=1S/C25H27N3O4/c1-15-6-3-4-8-19(15)22-13-26-23(29)21-12-18(9-10-20(21)22)27-16(2)24(30)28-11-5-7-17(14-28)25(31)32/h3-4,6,8-10,12-13,16-17,27H,5,7,11,14H2,1-2H3,(H,26,29)(H,31,32)/t16-,17-/m0/s1
InChIKeyBZQBWJRSRNFYMN-IRXDYDNUSA-N
MW433.51 g/mol
LogP3.63
Rot. Bonds5

About (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid (PubChem CID 167498401) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
PubChem CID167498401
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(N[C@@H](C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12
InChIInChI=1S/C25H27N3O4/c1-15-6-3-4-8-19(15)22-13-26-23(29)21-12-18(9-10-20(21)22)27-16(2)24(30)28-11-5-7-17(14-28)25(31)32/h3-4,6,8-10,12-13,16-17,27H,5,7,11,14H2,1-2H3,(H,26,29)(H,31,32)/t16-,17-/m0/s1
InChIKeyBZQBWJRSRNFYMN-IRXDYDNUSA-N
XLogP3.63
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
CID 167498254
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
CID 167498490
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]acetamide
CID 167498195
1-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122003471
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
(3S)-1-[2-(furan-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 81120339

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid (CID 167498401) is (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid is Cc1ccccc1-c1c[nH]c(=O)c2cc(N[C@@H](C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12.
What is the InChIKey of (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is BZQBWJRSRNFYMN-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15-6-3-4-8-19(15)22-13-26-23(29)21-12-18(9-10-20(21)22)27-16(2)24(30)28-11-5-7-17(14-28)25(31)32/h3-4,6,8-10,12-13,16-17,27H,5,7,11,14H2,1-2H3,(H,26,29)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167498401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).