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

C36H39N5O3 — CID 67632749

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

3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea (PubChem CID 67632749) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea
• PubChem CID: 67632749
• Molecular Formula: C36H39N5O3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.31
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea
• SMILES: CCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OCc3ccncc3)c2)c2cccnc2[nH]c1=O
• InChI: InChI=1S/C36H39N5O3/c1-6-20-41(36(43)39-32-28(23(2)3)12-8-13-29(32)24(4)5)33-31(30-14-9-17-38-34(30)40-35(33)42)26-10-7-11-27(21-26)44-22-25-15-18-37-19-16-25/h7-19,21,23-24H,6,20,22H2,1-5H3,(H,39,43)(H,38,40,42)
• InChIKey: UZGIFRKAKBYVHQ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea (CID 67632749) is 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea.

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

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea is CCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(OCc3ccncc3)c2)c2cccnc2[nH]c1=O.

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

The InChIKey is UZGIFRKAKBYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-6-20-41(36(43)39-32-28(23(2)3)12-8-13-29(32)24(4)5)33-31(30-14-9-17-38-34(30)40-35(33)42)26-10-7-11-27(21-26)44-22-25-15-18-37-19-16-25/h7-19,21,23-24H,6,20,22H2,1-5H3,(H,39,43)(H,38,40,42).

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

3-[2,6-di(propan-2-yl)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea has a molecular weight of 589.74 g/mol, XLogP of 8.26, 10 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)phenyl]-1-[2-oxo-4-[3-(pyridin-4-ylmethoxy)phenyl]-1H-1,8-naphthyridin-3-yl]-1-propylurea is sourced from PubChem (CID 67632749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).