N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide

C35H42N6O2 — CID 18475898

IUPACN-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(-c2nc3ccc(NC(=O)Cc4ccccc4)cc3n(CCCCCN3C(C)CCCC3C)c2=O)c1
InChIInChI=1S/C35H42N6O2/c1-24-11-9-12-25(2)40(24)19-7-4-8-20-41-31-23-29(38-32(42)21-26-13-5-3-6-14-26)17-18-30(31)39-33(35(41)43)27-15-10-16-28(22-27)34(36)37/h3,5-6,10,13-18,22-25H,4,7-9,11-12,19-21H2,1-2H3,(H3,36,37)(H,38,42)
InChIKeyIPESDGSXLWZPDI-UHFFFAOYSA-N
MW578.76 g/mol
LogP5.96
Rot. Bonds11

About N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide

N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide (PubChem CID 18475898) has the molecular formula C35H42N6O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide
PubChem CID18475898
Molecular FormulaC35H42N6O2
Molecular Weight578.76 g/mol
Exact Mass578.34
IUPAC NameN-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(-c2nc3ccc(NC(=O)Cc4ccccc4)cc3n(CCCCCN3C(C)CCCC3C)c2=O)c1
InChIInChI=1S/C35H42N6O2/c1-24-11-9-12-25(2)40(24)19-7-4-8-20-41-31-23-29(38-32(42)21-26-13-5-3-6-14-26)17-18-30(31)39-33(35(41)43)27-15-10-16-28(22-27)34(36)37/h3,5-6,10,13-18,22-25H,4,7-9,11-12,19-21H2,1-2H3,(H3,36,37)(H,38,42)
InChIKeyIPESDGSXLWZPDI-UHFFFAOYSA-N
XLogP5.96
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-(3-(4-ethylphenyl)-2-oxo-7-(3-(trifluoromethyl)benzylamino)quinoxalin-1(2H)-yl)ethyl)acetamide
CID 24829557
N-(2-ethylphenyl)-2-[3-[5-methyl-2-(propanoylamino)phenyl]-2-oxoquinoxalin-1-yl]propanamide
CID 16016568
2-[3-(2-Acetamidophenyl)-2-oxo-1,2-dihydroquinoxalin-1-YL]-N-(2,4,6-trimethylphenyl)butanamide
CID 16016624
2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide
CID 53383122
N-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-phenylacetamide
CID 53383139
N-(2,6-Diethylphenyl)-2-[3-(2-acetamido-5-methylphenyl)-2-oxo-1,2-dihydroquinoxalin-1-YL]acetamide
CID 16016560
N-[2-(4-benzyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-4-ethylphenyl]propanamide
CID 16016588
2-(2-oxo-3-phenylquinoxalin-1-yl)-N-pentyl-4-phenylbutanamide
CID 53383103
N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-4-phenylbutanamide
CID 53383118
N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-phenylacetamide
CID 53383121
N-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-4-phenylbutanamide
CID 53383134
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-4-phenylbutanamide
CID 149880869

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide (CID 18475898) is N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(-c2nc3ccc(NC(=O)Cc4ccccc4)cc3n(CCCCCN3C(C)CCCC3C)c2=O)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide?
The InChIKey is IPESDGSXLWZPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O2/c1-24-11-9-12-25(2)40(24)19-7-4-8-20-41-31-23-29(38-32(42)21-26-13-5-3-6-14-26)17-18-30(31)39-33(35(41)43)27-15-10-16-28(22-27)34(36)37/h3,5-6,10,13-18,22-25H,4,7-9,11-12,19-21H2,1-2H3,(H3,36,37)(H,38,42).
What are the key properties of N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide?
N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide has a molecular weight of 578.76 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenyl)-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxoquinoxalin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 18475898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).