1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea

C27H34N4O3 — CID 652717

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea (PubChem CID 652717) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
• PubChem CID: 652717
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
• SMILES: CCN1CCCC1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H34N4O3/c1-5-30-12-8-9-22(30)17-31(27(33)28-23-10-6-7-11-24(23)34-4)16-21-15-20-14-18(2)13-19(3)25(20)29-26(21)32/h6-7,10-11,13-15,22H,5,8-9,12,16-17H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: PMUNYGJMUDYHOB-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea (CID 652717) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea is CCN1CCCC1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC.

What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea?

The InChIKey is PMUNYGJMUDYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-30-12-8-9-22(30)17-31(27(33)28-23-10-6-7-11-24(23)34-4)16-21-15-20-14-18(2)13-19(3)25(20)29-26(21)32/h6-7,10-11,13-15,22H,5,8-9,12,16-17H2,1-4H3,(H,28,33)(H,29,32).

What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea?

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 462.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).