3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea

C26H32N4O3 — CID 651336

About 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea

3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 651336) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 651336
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C26H32N4O3/c1-19-8-9-22-16-23(25(31)28-24(22)20(19)2)18-30(11-10-29-12-14-33-15-13-29)26(32)27-17-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: GMSVFFLMMJRKCT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea (CID 651336) is 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea is Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C.

What is the InChIKey of 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is GMSVFFLMMJRKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-8-9-22-16-23(25(31)28-24(22)20(19)2)18-30(11-10-29-12-14-33-15-13-29)26(32)27-17-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea?

3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 448.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 651336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).