6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C32H31ClN4O3 — CID 136691264

IUPAC6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CN2CCCCC2)cc1
InChIInChI=1S/C32H31ClN4O3/c1-40-24-13-10-21(11-14-24)28-19-27(35-37(28)29(38)20-36-16-6-3-7-17-36)31-30(22-8-4-2-5-9-22)25-18-23(33)12-15-26(25)34-32(31)39/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20H2,1H3,(H,34,39)/t28-/m0/s1
InChIKeyOHTJGYOJKYELKH-NDEPHWFRSA-N
MW555.08 g/mol
LogP6.02
Rot. Bonds6

About 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136691264) has the molecular formula C32H31ClN4O3 and a molecular weight of 555.08 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136691264
Molecular FormulaC32H31ClN4O3
Molecular Weight555.08 g/mol
Exact Mass554.21
IUPAC Name6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CN2CCCCC2)cc1
InChIInChI=1S/C32H31ClN4O3/c1-40-24-13-10-21(11-14-24)28-19-27(35-37(28)29(38)20-36-16-6-3-7-17-36)31-30(22-8-4-2-5-9-22)25-18-23(33)12-15-26(25)34-32(31)39/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20H2,1H3,(H,34,39)/t28-/m0/s1
InChIKeyOHTJGYOJKYELKH-NDEPHWFRSA-N
XLogP6.02
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.08
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(3R)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691265
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691266
5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 4173010
6-bromo-3-[(3S)-3-(4-bromophenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627138
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
6-chloro-3-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903034
6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 1389856
methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 155549350
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
CID 136718572
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136691264) is 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CN2CCCCC2)cc1.
What is the InChIKey of 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is OHTJGYOJKYELKH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31ClN4O3/c1-40-24-13-10-21(11-14-24)28-19-27(35-37(28)29(38)20-36-16-6-3-7-17-36)31-30(22-8-4-2-5-9-22)25-18-23(33)12-15-26(25)34-32(31)39/h2,4-5,8-15,18,28H,3,6-7,16-17,19-20H2,1H3,(H,34,39)/t28-/m0/s1.
What are the key properties of 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 555.08 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136691264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).