1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

C26H26N4O3 — CID 5095945

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 5095945) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 5095945
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
• SMILES: COc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C26H26N4O3/c1-17-10-11-20-13-21(25(31)29-24(20)18(17)2)16-30(15-19-7-6-12-27-14-19)26(32)28-22-8-4-5-9-23(22)33-3/h4-14H,15-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: JTCUOULQTXBWFH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (CID 5095945) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is COc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The InChIKey is JTCUOULQTXBWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-10-11-20-13-21(25(31)29-24(20)18(17)2)16-30(15-19-7-6-12-27-14-19)26(32)28-22-8-4-5-9-23(22)33-3/h4-14H,15-16H2,1-3H3,(H,28,32)(H,29,31).

What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 442.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 5095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).