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

C32H31ClN4O3 — CID 136691266

IUPAC6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CN1CCCCC1
InChIInChI=1S/C32H31ClN4O3/c1-40-28-13-7-6-12-23(28)27-19-26(35-37(27)29(38)20-36-16-8-3-9-17-36)31-30(21-10-4-2-5-11-21)24-18-22(33)14-15-25(24)34-32(31)39/h2,4-7,10-15,18,27H,3,8-9,16-17,19-20H2,1H3,(H,34,39)/t27-/m0/s1
InChIKeyUYMSULHNICAGTG-MHZLTWQESA-N
MW555.08 g/mol
LogP6.02
Rot. Bonds6

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

6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136691266) has the molecular formula C32H31ClN4O3 and a molecular weight of 555.08 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-3-(2-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-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136691266
Molecular FormulaC32H31ClN4O3
Molecular Weight555.08 g/mol
Exact Mass554.21
IUPAC Name6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CN1CCCCC1
InChIInChI=1S/C32H31ClN4O3/c1-40-28-13-7-6-12-23(28)27-19-26(35-37(27)29(38)20-36-16-8-3-9-17-36)31-30(21-10-4-2-5-11-21)24-18-22(33)14-15-25(24)34-32(31)39/h2,4-7,10-15,18,27H,3,8-9,16-17,19-20H2,1H3,(H,34,39)/t27-/m0/s1
InChIKeyUYMSULHNICAGTG-MHZLTWQESA-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
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
6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903028
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1387742
6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136718230
3-[(3S)-2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 136718248
6-chloro-3-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903034
5-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 136911831
3-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 1048932
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
1-[(3R)-5-(3-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229859
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S)-3-(2-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-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136691266) is 6-chloro-3-[(3S)-3-(2-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-(2-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-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CN1CCCCC1.
What is the InChIKey of 6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is UYMSULHNICAGTG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31ClN4O3/c1-40-28-13-7-6-12-23(28)27-19-26(35-37(27)29(38)20-36-16-8-3-9-17-36)31-30(21-10-4-2-5-11-21)24-18-22(33)14-15-25(24)34-32(31)39/h2,4-7,10-15,18,27H,3,8-9,16-17,19-20H2,1H3,(H,34,39)/t27-/m0/s1.
What are the key properties of 6-chloro-3-[(3S)-3-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(3S)-3-(2-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-(2-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136691266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).