4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

C31H30N4O4S — CID 166924053

IUPAC4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(=O)[nH]c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)cc3c12
InChIInChI=1S/C31H30N4O4S/c1-18-27(21-7-9-22(10-8-21)31(37)38)30(36)34-26-16-32-29-24(28(18)26)15-25(33-29)20-5-3-19(4-6-20)17-35-13-11-23(12-14-35)40(2)39/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyZETRQQMAOCXDOG-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.09
Rot. Bonds6

About 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (PubChem CID 166924053) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
PubChem CID166924053
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(=O)[nH]c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)cc3c12
InChIInChI=1S/C31H30N4O4S/c1-18-27(21-7-9-22(10-8-21)31(37)38)30(36)34-26-16-32-29-24(28(18)26)15-25(33-29)20-5-3-19(4-6-20)17-35-13-11-23(12-14-35)40(2)39/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyZETRQQMAOCXDOG-UHFFFAOYSA-N
XLogP5.09
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid with MolForge

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Related Compounds

5-methyl-11-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-12-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 162432529
8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426618
2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
CID 162426587
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426582
10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 162740452
10-methyl-4-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 167175390
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474665
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
CID 144805886
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
1-[[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperidin-4-amine
CID 141396568

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The IUPAC name of 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (CID 166924053) is 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.
What is the SMILES notation for 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The canonical SMILES for 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is Cc1c(-c2ccc(C(=O)O)cc2)c(=O)[nH]c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)=O)CC5)cc4)cc3c12.
What is the InChIKey of 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The InChIKey is ZETRQQMAOCXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-18-27(21-7-9-22(10-8-21)31(37)38)30(36)34-26-16-32-29-24(28(18)26)15-25(33-29)20-5-3-19(4-6-20)17-35-13-11-23(12-14-35)40(2)39/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,32,33)(H,34,36)(H,37,38).
What are the key properties of 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid has a molecular weight of 554.67 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is sourced from PubChem (CID 166924053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).