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

C32H31N7O — CID 67034956

IUPAC1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
SMILESCN(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CC4=NC(=CN=C4C=C3)N5CCN(CC5)CC6=CN=CC=C6
InChIInChI=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)
InChIKeyGZOZGZZTJYSTGW-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.30
Rot. Bonds6

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 529.60 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 Name1-Methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
PubChem CID67034956
Molecular FormulaC32H31N7O
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC Name1-methyl-1-phenyl-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]urea
SMILESCN(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CC4=NC(=CN=C4C=C3)N5CCN(CC5)CC6=CN=CC=C6
InChIInChI=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)
InChIKeyGZOZGZZTJYSTGW-UHFFFAOYSA-N
XLogP4.30
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity790

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CC4=NC(=CN=C4C=C3)N5CCN(CC5)CC6=CN=CC=C6.
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 529.60 g/mol, XLogP of 4.30, 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).