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

C32H32N4O5S — CID 162426576

IUPAC4-[6-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCCn1c(=O)c(-c2ccc(C(=O)O)cc2)cc2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C32H32N4O5S/c1-3-36-29-18-33-30-27(26(29)16-25(31(36)37)21-8-10-23(11-9-21)32(38)39)17-28(34-30)22-6-4-20(5-7-22)19-35-14-12-24(13-15-35)42(2,40)41/h4-11,16-18,24H,3,12-15,19H2,1-2H3,(H,33,34)(H,38,39)
InChIKeyBHCZJAXQOYXQCX-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.94
Rot. Bonds7

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

4-[6-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (PubChem CID 162426576) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[6-ethyl-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-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
PubChem CID162426576
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Name4-[6-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
SMILESCCn1c(=O)c(-c2ccc(C(=O)O)cc2)cc2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)cc4)[nH]c3ncc21
InChIInChI=1S/C32H32N4O5S/c1-3-36-29-18-33-30-27(26(29)16-25(31(36)37)21-8-10-23(11-9-21)32(38)39)17-28(34-30)22-6-4-20(5-7-22)19-35-14-12-24(13-15-35)42(2,40)41/h4-11,16-18,24H,3,12-15,19H2,1-2H3,(H,33,34)(H,38,39)
InChIKeyBHCZJAXQOYXQCX-UHFFFAOYSA-N
XLogP4.94
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-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-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid (CID 162426576) is 4-[6-ethyl-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-ethyl-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-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid is CCn1c(=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-ethyl-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 BHCZJAXQOYXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-3-36-29-18-33-30-27(26(29)16-25(31(36)37)21-8-10-23(11-9-21)32(38)39)17-28(34-30)22-6-4-20(5-7-22)19-35-14-12-24(13-15-35)42(2,40)41/h4-11,16-18,24H,3,12-15,19H2,1-2H3,(H,33,34)(H,38,39).
What are the key properties of 4-[6-ethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid?
4-[6-ethyl-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 584.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-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 162426576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).