3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea

C43H45N5O3 — CID 67631754

About 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea

3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea (PubChem CID 67631754) has the molecular formula C43H45N5O3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea
• PubChem CID: 67631754
• Molecular Formula: C43H45N5O3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.35
• IUPAC Name: 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea
• SMILES: CC(C)c1cc(-c2cccc(OCCCc3ccncc3)c2)cc(C(C)C)c1NC(=O)N(CCc1ccccc1)c1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C43H45N5O3/c1-29(2)37-26-35(33-14-8-16-36(25-33)51-24-10-13-32-17-21-44-22-18-32)27-38(30(3)4)40(37)46-43(50)48(23-19-31-11-6-5-7-12-31)39-28-34-15-9-20-45-41(34)47-42(39)49/h5-9,11-12,14-18,20-22,25-30H,10,13,19,23-24H2,1-4H3,(H,46,50)(H,45,47,49)
• InChIKey: RYDFKVJZMVWLQJ-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?

The IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea (CID 67631754) is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?

The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea is CC(C)c1cc(-c2cccc(OCCCc3ccncc3)c2)cc(C(C)C)c1NC(=O)N(CCc1ccccc1)c1cc2cccnc2[nH]c1=O.

What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?

The InChIKey is RYDFKVJZMVWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O3/c1-29(2)37-26-35(33-14-8-16-36(25-33)51-24-10-13-32-17-21-44-22-18-32)27-38(30(3)4)40(37)46-43(50)48(23-19-31-11-6-5-7-12-31)39-28-34-15-9-20-45-41(34)47-42(39)49/h5-9,11-12,14-18,20-22,25-30H,10,13,19,23-24H2,1-4H3,(H,46,50)(H,45,47,49).

What are the key properties of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea?

3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea has a molecular weight of 679.87 g/mol, XLogP of 9.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 67631754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).