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

C38H47N5O2 — CID 22106040

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

1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106040) has the molecular formula C38H47N5O2 and a molecular weight of 605.83 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-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 22106040
• Molecular Formula: C38H47N5O2
• Molecular Weight: 605.83 g/mol
• Exact Mass: 605.37
• IUPAC Name: 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-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(-c2cccc(C#CCN(CC)CC)c2)c2cccnc21
• InChI: InChI=1S/C38H47N5O2/c1-8-11-24-43-36-32(21-14-22-39-36)33(29-18-12-16-28(25-29)17-15-23-42(9-2)10-3)35(37(43)44)41-38(45)40-34-30(26(4)5)19-13-20-31(34)27(6)7/h12-14,16,18-22,25-27H,8-11,23-24H2,1-7H3,(H2,40,41,45)
• InChIKey: MEQALSMBNFHOQX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.83
LogP ≤ 5	8.45
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-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106040) is 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-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-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(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-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is MEQALSMBNFHOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O2/c1-8-11-24-43-36-32(21-14-22-39-36)33(29-18-12-16-28(25-29)17-15-23-42(9-2)10-3)35(37(43)44)41-38(45)40-34-30(26(4)5)19-13-20-31(34)27(6)7/h12-14,16,18-22,25-27H,8-11,23-24H2,1-7H3,(H2,40,41,45).

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-[2,6-di(propan-2-yl)phenyl]urea?

1-[1-butyl-4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 605.83 g/mol, XLogP of 8.45, 11 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-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).