8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

C31H31ClN4O3S — CID 162426683

IUPAC8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1c(-c2cccc(Cl)c2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C31H31ClN4O3S/c1-19-28(22-5-4-6-23(32)15-22)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-9-7-20(8-10-21)18-36-13-11-24(12-14-36)40(3,38)39/h4-10,15-17,24H,11-14,18H2,1-3H3,(H,33,34)
InChIKeyWFRLPNQWFHTTRE-UHFFFAOYSA-N
MW575.13 g/mol
LogP5.72
Rot. Bonds5

About 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426683) has the molecular formula C31H31ClN4O3S and a molecular weight of 575.13 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
PubChem CID162426683
Molecular FormulaC31H31ClN4O3S
Molecular Weight575.13 g/mol
Exact Mass574.18
IUPAC Name8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1c(-c2cccc(Cl)c2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C31H31ClN4O3S/c1-19-28(22-5-4-6-23(32)15-22)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-9-7-20(8-10-21)18-36-13-11-24(12-14-36)40(3,38)39/h4-10,15-17,24H,11-14,18H2,1-3H3,(H,33,34)
InChIKeyWFRLPNQWFHTTRE-UHFFFAOYSA-N
XLogP5.72
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The IUPAC name of 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426683) is 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.
What is the SMILES notation for 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The canonical SMILES for 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is Cc1c(-c2cccc(Cl)c2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12.
What is the InChIKey of 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The InChIKey is WFRLPNQWFHTTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3S/c1-19-28(22-5-4-6-23(32)15-22)31(37)35(2)27-17-33-30-25(29(19)27)16-26(34-30)21-9-7-20(8-10-21)18-36-13-11-24(12-14-36)40(3,38)39/h4-10,15-17,24H,11-14,18H2,1-3H3,(H,33,34).
What are the key properties of 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 575.13 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).