1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C31H36N4O3 — CID 22106163

About 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106163) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 22106163
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2ccc(O)cc2)c2cccnc21
• InChI: InChI=1S/C31H36N4O3/c1-6-7-18-35-29-25(12-9-17-32-29)26(21-13-15-22(36)16-14-21)28(30(35)37)34-31(38)33-27-23(19(2)3)10-8-11-24(27)20(4)5/h8-17,19-20,36H,6-7,18H2,1-5H3,(H2,33,34,38)
• InChIKey: PRSBPNMGLVXKPE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106163) is 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2ccc(O)cc2)c2cccnc21.

What is the InChIKey of 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is PRSBPNMGLVXKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-6-7-18-35-29-25(12-9-17-32-29)26(21-13-15-22(36)16-14-21)28(30(35)37)34-31(38)33-27-23(19(2)3)10-8-11-24(27)20(4)5/h8-17,19-20,36H,6-7,18H2,1-5H3,(H2,33,34,38).

What are the key properties of 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 512.65 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-4-(4-hydroxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).