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

C35H45N5O3 — CID 142630630

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

1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 142630630) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 142630630
• Molecular Formula: C35H45N5O3
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.35
• IUPAC Name: 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCN(C)C)c2)c2cccnc21
• InChI: InChI=1S/C35H45N5O3/c1-8-9-19-39-33-29(17-12-18-37-33)30(25-13-10-14-26(22-25)43-21-20-38(6)7)32(34(39)41)40(35(36)42)31-27(23(2)3)15-11-16-28(31)24(4)5/h10-18,22-24H,8-9,19-21H2,1-7H3,(H2,36,42)
• InChIKey: PHODTMPKHHURGI-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 93.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea (CID 142630630) is 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(N(C(N)=O)c2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCN(C)C)c2)c2cccnc21.

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

The InChIKey is PHODTMPKHHURGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-8-9-19-39-33-29(17-12-18-37-33)30(25-13-10-14-26(22-25)43-21-20-38(6)7)32(34(39)41)40(35(36)42)31-27(23(2)3)15-11-16-28(31)24(4)5/h10-18,22-24H,8-9,19-21H2,1-7H3,(H2,36,42).

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

1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 583.78 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 142630630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).