1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea

C35H41N5O2 — CID 22106064

About 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea

1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 22106064) has the molecular formula C35H41N5O2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea
• PubChem CID: 22106064
• Molecular Formula: C35H41N5O2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.33
• IUPAC Name: 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea
• SMILES: CCCCn1c(=O)c(NC(=O)Nc2ccccc2C(C)C)c(-c2cccc(C#CCN(CC)CC)c2)c2cccnc21
• InChI: InChI=1S/C35H41N5O2/c1-6-9-23-40-33-29(19-13-21-36-33)31(27-17-12-15-26(24-27)16-14-22-39(7-2)8-3)32(34(40)41)38-35(42)37-30-20-11-10-18-28(30)25(4)5/h10-13,15,17-21,24-25H,6-9,22-23H2,1-5H3,(H2,37,38,42)
• InChIKey: KEALFHQUZOGAMO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea?

The IUPAC name of 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea (CID 22106064) is 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea is CCCCn1c(=O)c(NC(=O)Nc2ccccc2C(C)C)c(-c2cccc(C#CCN(CC)CC)c2)c2cccnc21.

What is the InChIKey of 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea?

The InChIKey is KEALFHQUZOGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O2/c1-6-9-23-40-33-29(19-13-21-36-33)31(27-17-12-15-26(24-27)16-14-22-39(7-2)8-3)32(34(40)41)38-35(42)37-30-20-11-10-18-28(30)25(4)5/h10-13,15,17-21,24-25H,6-9,22-23H2,1-5H3,(H2,37,38,42).

What are the key properties of 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea?

1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 563.75 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 22106064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).