1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one

C33H38N2O4S — CID 171566021

IUPAC1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one
SMILESCC(C)N1CCC(c2ccc(-c3ccc4c(c3)cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)n4CCCO)cc2)CC1
InChIInChI=1S/C33H38N2O4S/c1-23(2)34-18-15-26(16-19-34)24-5-7-25(8-6-24)28-11-14-32-29(21-28)22-31(33(37)35(32)17-4-20-36)27-9-12-30(13-10-27)40(3,38)39/h5-14,21-23,26,36H,4,15-20H2,1-3H3
InChIKeyOXLIESQLLHWYHN-UHFFFAOYSA-N
MW558.74 g/mol
LogP5.71
Rot. Bonds8

About 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one

1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one (PubChem CID 171566021) has the molecular formula C33H38N2O4S and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one
PubChem CID171566021
Molecular FormulaC33H38N2O4S
Molecular Weight558.74 g/mol
Exact Mass558.26
IUPAC Name1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one
SMILESCC(C)N1CCC(c2ccc(-c3ccc4c(c3)cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)n4CCCO)cc2)CC1
InChIInChI=1S/C33H38N2O4S/c1-23(2)34-18-15-26(16-19-34)24-5-7-25(8-6-24)28-11-14-32-29(21-28)22-31(33(37)35(32)17-4-20-36)27-9-12-30(13-10-27)40(3,38)39/h5-14,21-23,26,36H,4,15-20H2,1-3H3
InChIKeyOXLIESQLLHWYHN-UHFFFAOYSA-N
XLogP5.71
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one (CID 171566021) is 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one is CC(C)N1CCC(c2ccc(-c3ccc4c(c3)cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)n4CCCO)cc2)CC1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one?
The InChIKey is OXLIESQLLHWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4S/c1-23(2)34-18-15-26(16-19-34)24-5-7-25(8-6-24)28-11-14-32-29(21-28)22-31(33(37)35(32)17-4-20-36)27-9-12-30(13-10-27)40(3,38)39/h5-14,21-23,26,36H,4,15-20H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one?
1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one has a molecular weight of 558.74 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(4-methylsulfonylphenyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]quinolin-2-one is sourced from PubChem (CID 171566021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).