3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid

C37H37N5O7S — CID 168991145

About 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid

3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid (PubChem CID 168991145) has the molecular formula C37H37N5O7S and a molecular weight of 695.80 g/mol. Its IUPAC name is 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid
• PubChem CID: 168991145
• Molecular Formula: C37H37N5O7S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.24
• IUPAC Name: 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid
• SMILES: COc1ccc(CNS(=O)(=O)c2cnc3cc(N4CCCc5ncccc54)ccc3c2Nc2cc(OC3CCOCC3)cc(C(=O)O)c2)cc1
• InChI: InChI=1S/C37H37N5O7S/c1-47-28-9-6-24(7-10-28)22-40-50(45,46)35-23-39-33-21-27(42-15-3-4-32-34(42)5-2-14-38-32)8-11-31(33)36(35)41-26-18-25(37(43)44)19-30(20-26)49-29-12-16-48-17-13-29/h2,5-11,14,18-21,23,29,40H,3-4,12-13,15-17,22H2,1H3,(H,39,41)(H,43,44)
• InChIKey: VXXSTVLQVJZPFB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 152.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid?

The IUPAC name of 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid (CID 168991145) is 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid.

What is the SMILES notation for 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid?

The canonical SMILES for 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid is COc1ccc(CNS(=O)(=O)c2cnc3cc(N4CCCc5ncccc54)ccc3c2Nc2cc(OC3CCOCC3)cc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid?

The InChIKey is VXXSTVLQVJZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O7S/c1-47-28-9-6-24(7-10-28)22-40-50(45,46)35-23-39-33-21-27(42-15-3-4-32-34(42)5-2-14-38-32)8-11-31(33)36(35)41-26-18-25(37(43)44)19-30(20-26)49-29-12-16-48-17-13-29/h2,5-11,14,18-21,23,29,40H,3-4,12-13,15-17,22H2,1H3,(H,39,41)(H,43,44).

What are the key properties of 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid?

3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid has a molecular weight of 695.80 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-[(4-methoxyphenyl)methylsulfamoyl]quinolin-4-yl]amino]-5-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 168991145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).