1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea

C32H31N7O — CID 67034956

About 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea

1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea (PubChem CID 67034956) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
• PubChem CID: 67034956
• Molecular Formula: C32H31N7O
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.26
• IUPAC Name: 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
• SMILES: CN(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccccc1
• InChI: InChI=1S/C32H31N7O/c1-37(28-7-3-2-4-8-28)32(40)35-27-12-9-25(10-13-27)26-11-14-29-30(20-26)36-31(22-34-29)39-18-16-38(17-19-39)23-24-6-5-15-33-21-24/h2-15,20-22H,16-19,23H2,1H3,(H,35,40)
• InChIKey: GZOZGZZTJYSTGW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea?

The IUPAC name of 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea (CID 67034956) is 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea.

What is the SMILES notation for 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea?

The canonical SMILES for 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea is CN(C(=O)Nc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccccc1.

What is the InChIKey of 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea?

The InChIKey is GZOZGZZTJYSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c1-37(28-7-3-2-4-8-28)32(40)35-27-12-9-25(10-13-27)26-11-14-29-30(20-26)36-31(22-34-29)39-18-16-38(17-19-39)23-24-6-5-15-33-21-24/h2-15,20-22H,16-19,23H2,1H3,(H,35,40).

What are the key properties of 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea?

1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea has a molecular weight of 529.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea is sourced from PubChem (CID 67034956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).