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

C36H39N5O4 — CID 22106162

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

1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (PubChem CID 22106162) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• PubChem CID: 22106162
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(OCc3cccnc3)c2)c2cccnc2n(CCCO)c1=O
• InChI: InChI=1S/C36H39N5O4/c1-23(2)28-13-6-14-29(24(3)4)32(28)39-36(44)40-33-31(30-15-8-17-38-34(30)41(35(33)43)18-9-19-42)26-11-5-12-27(20-26)45-22-25-10-7-16-37-21-25/h5-8,10-17,20-21,23-24,42H,9,18-19,22H2,1-4H3,(H2,39,40,44)
• InChIKey: DNWMLPBFDPSUAR-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (CID 22106162) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

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

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(-c2cccc(OCc3cccnc3)c2)c2cccnc2n(CCCO)c1=O.

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

The InChIKey is DNWMLPBFDPSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-23(2)28-13-6-14-29(24(3)4)32(28)39-36(44)40-33-31(30-15-8-17-38-34(30)41(35(33)43)18-9-19-42)26-11-5-12-27(20-26)45-22-25-10-7-16-37-21-25/h5-8,10-17,20-21,23-24,42H,9,18-19,22H2,1-4H3,(H2,39,40,44).

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

1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea has a molecular weight of 605.74 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(3-hydroxypropyl)-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22106162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).