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

C31H30N4O5S — CID 162426574

IUPAC4-[6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCn1c(=O)c(-c2ccc(C(=O)O)cc2)cc2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C31H30N4O5S/c1-34-28-17-32-29-26(25(28)15-24(30(34)36)20-7-9-22(10-8-20)31(37)38)16-27(33-29)21-5-3-19(4-6-21)18-35-13-11-23(12-14-35)41(2,39)40/h3-10,15-17,23H,11-14,18H2,1-2H3,(H,32,33)(H,37,38)
InChIKeyYTMZSBKIUWZBGN-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.46
Rot. Bonds6

About 4-[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-[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 162426574) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 4-[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-[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 CID162426574
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name4-[6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCn1c(=O)c(-c2ccc(C(=O)O)cc2)cc2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C31H30N4O5S/c1-34-28-17-32-29-26(25(28)15-24(30(34)36)20-7-9-22(10-8-20)31(37)38)16-27(33-29)21-5-3-19(4-6-21)18-35-13-11-23(12-14-35)41(2,39)40/h3-10,15-17,23H,11-14,18H2,1-2H3,(H,32,33)(H,37,38)
InChIKeyYTMZSBKIUWZBGN-UHFFFAOYSA-N
XLogP4.46
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[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-[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 162426574) is 4-[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-[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-[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 Cn1c(=O)c(-c2ccc(C(=O)O)cc2)cc2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21.
What is the InChIKey of 4-[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 YTMZSBKIUWZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-34-28-17-32-29-26(25(28)15-24(30(34)36)20-7-9-22(10-8-20)31(37)38)16-27(33-29)21-5-3-19(4-6-21)18-35-13-11-23(12-14-35)41(2,39)40/h3-10,15-17,23H,11-14,18H2,1-2H3,(H,32,33)(H,37,38).
What are the key properties of 4-[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-[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 570.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 162426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).