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

C42H43N5O3 — CID 67633055

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

1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67633055) has the molecular formula C42H43N5O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• PubChem CID: 67633055
• Molecular Formula: C42H43N5O3
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.34
• IUPAC Name: 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• SMILES: CC(C)c1cc(-c2cccc(OCCCc3ccncc3)c2)cc(C(C)C)c1NC(=O)N(Cc1ccccc1)c1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C42H43N5O3/c1-28(2)36-24-34(32-14-8-16-35(23-32)50-22-10-13-30-17-20-43-21-18-30)25-37(29(3)4)39(36)45-42(49)47(27-31-11-6-5-7-12-31)38-26-33-15-9-19-44-40(33)46-41(38)48/h5-9,11-12,14-21,23-26,28-29H,10,13,22,27H2,1-4H3,(H,45,49)(H,44,46,48)
• InChIKey: TVKRRVCQUADQQD-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	9.48
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 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The IUPAC name of 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67633055) is 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

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

The canonical SMILES for 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CC(C)c1cc(-c2cccc(OCCCc3ccncc3)c2)cc(C(C)C)c1NC(=O)N(Cc1ccccc1)c1cc2cccnc2[nH]c1=O.

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

The InChIKey is TVKRRVCQUADQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O3/c1-28(2)36-24-34(32-14-8-16-35(23-32)50-22-10-13-30-17-20-43-21-18-30)25-37(29(3)4)39(36)45-42(49)47(27-31-11-6-5-7-12-31)38-26-33-15-9-19-44-40(33)46-41(38)48/h5-9,11-12,14-21,23-26,28-29H,10,13,22,27H2,1-4H3,(H,45,49)(H,44,46,48).

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

1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 665.84 g/mol, XLogP of 9.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-4-ylpropoxy)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67633055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).