1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C31H30N4O2 — CID 5212892

IUPAC1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(C)cc2)C2CC2)cc1
InChIInChI=1S/C31H30N4O2/c1-21-9-13-23(14-10-21)30-28-8-5-19-33(28)26-6-3-4-7-27(26)35(30)29(36)20-34(25-17-18-25)31(37)32-24-15-11-22(2)12-16-24/h3-16,19,25,30H,17-18,20H2,1-2H3,(H,32,37)
InChIKeyNEOKDRHYRDEIIX-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.23
Rot. Bonds5

About 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 5212892) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID5212892
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(C)cc2)C2CC2)cc1
InChIInChI=1S/C31H30N4O2/c1-21-9-13-23(14-10-21)30-28-8-5-19-33(28)26-6-3-4-7-27(26)35(30)29(36)20-34(25-17-18-25)31(37)32-24-15-11-22(2)12-16-24/h3-16,19,25,30H,17-18,20H2,1-2H3,(H,32,37)
InChIKeyNEOKDRHYRDEIIX-UHFFFAOYSA-N
XLogP6.23
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752587
1-cyclopropyl-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42752569
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
CID 42752473
1-cyclopropyl-3-(3,4-dimethylphenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]urea
CID 42752572
1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 4984452
N-cyclopropyl-2,2-dimethyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752221
1-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654
1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
CID 98359578
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenyl-1-propan-2-ylurea
CID 3969778
N-cyclopropyl-N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 93097763
3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4305546
N-cyclopropyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 42752244

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 5212892) is 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is Cc1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(C)cc2)C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is NEOKDRHYRDEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-21-9-13-23(14-10-21)30-28-8-5-19-33(28)26-6-3-4-7-27(26)35(30)29(36)20-34(25-17-18-25)31(37)32-24-15-11-22(2)12-16-24/h3-16,19,25,30H,17-18,20H2,1-2H3,(H,32,37).
What are the key properties of 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 490.61 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 5212892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).