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

C43H45N5O3 — CID 22106037

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

1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (PubChem CID 22106037) has the molecular formula C43H45N5O3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• PubChem CID: 22106037
• Molecular Formula: C43H45N5O3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.35
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(OCCc3ccncc3)c2)c2cccnc2n(CCCc2ccccc2)c1=O
• InChI: InChI=1S/C43H45N5O3/c1-29(2)35-17-9-18-36(30(3)4)39(35)46-43(50)47-40-38(33-15-8-16-34(28-33)51-27-22-32-20-24-44-25-21-32)37-19-10-23-45-41(37)48(42(40)49)26-11-14-31-12-6-5-7-13-31/h5-10,12-13,15-21,23-25,28-30H,11,14,22,26-27H2,1-4H3,(H2,46,47,50)
• InChIKey: VFBURFUAOQLSSP-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (CID 22106037) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

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

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(OCCc3ccncc3)c2)c2cccnc2n(CCCc2ccccc2)c1=O.

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

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

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

1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea has a molecular weight of 679.87 g/mol, XLogP of 9.60, 13 rotatable bonds, 2 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-[2-oxo-1-(3-phenylpropyl)-4-[3-(2-pyridin-4-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).