4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

C33H34N4O5S — CID 162426679

IUPAC4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCCc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C33H34N4O5S/c1-4-25-29(22-9-11-23(12-10-22)33(39)40)32(38)36(2)28-18-34-31-26(30(25)28)17-27(35-31)21-7-5-20(6-8-21)19-37-15-13-24(14-16-37)43(3,41)42/h5-12,17-18,24H,4,13-16,19H2,1-3H3,(H,34,35)(H,39,40)
InChIKeyDTYFWXFUIPCFHJ-UHFFFAOYSA-N
MW598.73 g/mol
LogP5.02
Rot. Bonds7

About 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid

4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (PubChem CID 162426679) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
PubChem CID162426679
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCCc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12
InChIInChI=1S/C33H34N4O5S/c1-4-25-29(22-9-11-23(12-10-22)33(39)40)32(38)36(2)28-18-34-31-26(30(25)28)17-27(35-31)21-7-5-20(6-8-21)19-37-15-13-24(14-16-37)43(3,41)42/h5-12,17-18,24H,4,13-16,19H2,1-3H3,(H,34,35)(H,39,40)
InChIKeyDTYFWXFUIPCFHJ-UHFFFAOYSA-N
XLogP5.02
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The IUPAC name of 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (CID 162426679) is 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid.
What is the SMILES notation for 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The canonical SMILES for 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is CCc1c(-c2ccc(C(=O)O)cc2)c(=O)n(C)c2cnc3[nH]c(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)cc3c12.
What is the InChIKey of 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
The InChIKey is DTYFWXFUIPCFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-4-25-29(22-9-11-23(12-10-22)33(39)40)32(38)36(2)28-18-34-31-26(30(25)28)17-27(35-31)21-7-5-20(6-8-21)19-37-15-13-24(14-16-37)43(3,41)42/h5-12,17-18,24H,4,13-16,19H2,1-3H3,(H,34,35)(H,39,40).
What are the key properties of 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid has a molecular weight of 598.73 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is sourced from PubChem (CID 162426679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).