1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea

C34H40N4O4 — CID 22105959

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

1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea (PubChem CID 22105959) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea
• PubChem CID: 22105959
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea
• SMILES: C=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCO)c2)c2cccnc21
• InChI: InChI=1S/C34H40N4O4/c1-6-7-8-18-38-32-28(16-11-17-35-32)29(24-12-9-13-25(21-24)42-20-19-39)31(33(38)40)37-34(41)36-30-26(22(2)3)14-10-15-27(30)23(4)5/h6,9-17,21-23,39H,1,7-8,18-20H2,2-5H3,(H2,36,37,41)
• InChIKey: XHRFVLXUCNEHKN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea (CID 22105959) is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea.

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

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea is C=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCO)c2)c2cccnc21.

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

The InChIKey is XHRFVLXUCNEHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-6-7-8-18-38-32-28(16-11-17-35-32)29(24-12-9-13-25(21-24)42-20-19-39)31(33(38)40)37-34(41)36-30-26(22(2)3)14-10-15-27(30)23(4)5/h6,9-17,21-23,39H,1,7-8,18-20H2,2-5H3,(H2,36,37,41).

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

1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea has a molecular weight of 568.72 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[3-(2-hydroxyethoxy)phenyl]-2-oxo-1-pent-4-enyl-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22105959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).