6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one

C29H24ClN3O2S — CID 137438984

IUPAC6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2c(S(=O)CC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C29H24ClN3O2S/c30-23-16-21(15-20-11-6-14-31-26(20)23)25-27(19-9-2-1-3-10-19)33-29-22(12-13-24(34)32-29)28(25)36(35)17-18-7-4-5-8-18/h1-3,6,9-16,18H,4-5,7-8,17H2,(H,32,33,34)
InChIKeyRGXSIZWULXEYLA-UHFFFAOYSA-N
MW514.05 g/mol
LogP6.76
Rot. Bonds5

About 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one

6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one (PubChem CID 137438984) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one
PubChem CID137438984
Molecular FormulaC29H24ClN3O2S
Molecular Weight514.05 g/mol
Exact Mass513.13
IUPAC Name6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one
SMILESO=c1ccc2c(S(=O)CC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C29H24ClN3O2S/c30-23-16-21(15-20-11-6-14-31-26(20)23)25-27(19-9-2-1-3-10-19)33-29-22(12-13-24(34)32-29)28(25)36(35)17-18-7-4-5-8-18/h1-3,6,9-16,18H,4-5,7-8,17H2,(H,32,33,34)
InChIKeyRGXSIZWULXEYLA-UHFFFAOYSA-N
XLogP6.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one (CID 137438984) is 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one is O=c1ccc2c(S(=O)CC3CCCC3)c(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
The InChIKey is RGXSIZWULXEYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c30-23-16-21(15-20-11-6-14-31-26(20)23)25-27(19-9-2-1-3-10-19)33-29-22(12-13-24(34)32-29)28(25)36(35)17-18-7-4-5-8-18/h1-3,6,9-16,18H,4-5,7-8,17H2,(H,32,33,34).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one?
6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one has a molecular weight of 514.05 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-5-(cyclopentylmethylsulfinyl)-7-phenyl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 137438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).