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

C40H51N5O2 — CID 22106118

About 1-[1-butyl-4-[3-[3-(diethylamino)-3-methylbut-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)-3-methylbut-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106118) has the molecular formula C40H51N5O2 and a molecular weight of 633.88 g/mol. Its IUPAC name is 1-[1-butyl-4-[3-[3-(diethylamino)-3-methylbut-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)-3-methylbut-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 22106118
• Molecular Formula: C40H51N5O2
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.40
• IUPAC Name: 1-[1-butyl-4-[3-[3-(diethylamino)-3-methylbut-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#CC(C)(C)N(CC)CC)c2)c2cccnc21
• InChI: InChI=1S/C40H51N5O2/c1-10-13-25-45-37-33(21-16-24-41-37)34(30-18-14-17-29(26-30)22-23-40(8,9)44(11-2)12-3)36(38(45)46)43-39(47)42-35-31(27(4)5)19-15-20-32(35)28(6)7/h14-21,24,26-28H,10-13,25H2,1-9H3,(H2,42,43,47)
• InChIKey: CCLVYGSQSCPREO-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	9.23
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)-3-methylbut-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)-3-methylbut-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106118) is 1-[1-butyl-4-[3-[3-(diethylamino)-3-methylbut-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)-3-methylbut-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)-3-methylbut-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#CC(C)(C)N(CC)CC)c2)c2cccnc21.

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

The InChIKey is CCLVYGSQSCPREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O2/c1-10-13-25-45-37-33(21-16-24-41-37)34(30-18-14-17-29(26-30)22-23-40(8,9)44(11-2)12-3)36(38(45)46)43-39(47)42-35-31(27(4)5)19-15-20-32(35)28(6)7/h14-21,24,26-28H,10-13,25H2,1-9H3,(H2,42,43,47).

What are the key properties of 1-[1-butyl-4-[3-[3-(diethylamino)-3-methylbut-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)-3-methylbut-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 633.88 g/mol, XLogP of 9.23, 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)-3-methylbut-1-ynyl]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).