3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

C32H22ClN3O4S — CID 161103358

IUPAC3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H22ClN3O4S/c33-28-18-22(14-21-10-7-13-34-30(21)28)27-17-23-15-24(16-25(37)19-41(39,40)26-11-5-2-6-12-26)32(38)36-31(23)35-29(27)20-8-3-1-4-9-20/h1-15,17-18H,16,19H2,(H,35,36,38)
InChIKeyUISMDMPLHYOYBI-UHFFFAOYSA-N
MW580.07 g/mol
LogP6.04
Rot. Bonds7

About 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one

3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 161103358) has the molecular formula C32H22ClN3O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID161103358
Molecular FormulaC32H22ClN3O4S
Molecular Weight580.07 g/mol
Exact Mass579.10
IUPAC Name3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H22ClN3O4S/c33-28-18-22(14-21-10-7-13-34-30(21)28)27-17-23-15-24(16-25(37)19-41(39,40)26-11-5-2-6-12-26)32(38)36-31(23)35-29(27)20-8-3-1-4-9-20/h1-15,17-18H,16,19H2,(H,35,36,38)
InChIKeyUISMDMPLHYOYBI-UHFFFAOYSA-N
XLogP6.04
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetonitrile
CID 137438615
N-[[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]methyl]-6-methylpyridine-3-sulfonamide
CID 137439050
7-(benzenesulfonylmethyl)-2-(8-chloroquinolin-6-yl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 154656614
6-(8-chloroquinolin-6-yl)-3-[(3-hydroxypyrrolidin-1-yl)methyl]-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137438652
[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate
CID 137438648
N-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-2-(6-methoxy-3-pyridinyl)acetamide
CID 158903317
6-(8-chloroquinolin-6-yl)-3-(1-methylpiperidin-4-yl)oxy-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137439010
6-(8-chloroquinolin-6-yl)-7-phenyl-2,3-didehydro-1H-1,8-naphthyridin-4-one
CID 155170939
2-(8-chloroquinolin-6-yl)-8-ethyl-3-phenyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 154656495
8-chloro-2-(8-chloroquinolin-6-yl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 154656598
(6-methoxy-3-pyridinyl) N-[6-[8-chloro-3-[4-[3-(8-chloroquinolin-6-yl)-6-[[2-(4-methoxyphenyl)acetyl]amino]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]carbamate
CID 155171020
1-[[2-(8-chloroquinolin-6-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-3-(5-methyl-2-pyridinyl)urea
CID 155006883

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one (CID 161103358) is 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is O=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is UISMDMPLHYOYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN3O4S/c33-28-18-22(14-21-10-7-13-34-30(21)28)27-17-23-15-24(16-25(37)19-41(39,40)26-11-5-2-6-12-26)32(38)36-31(23)35-29(27)20-8-3-1-4-9-20/h1-15,17-18H,16,19H2,(H,35,36,38).
What are the key properties of 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one?
3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 580.07 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)-2-oxopropyl]-6-(8-chloroquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 161103358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).