N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide

C37H49N3O3 — CID 3997649

About N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide (PubChem CID 3997649) has the molecular formula C37H49N3O3 and a molecular weight of 583.82 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
• PubChem CID: 3997649
• Molecular Formula: C37H49N3O3
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.38
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C1CC1
• InChI: InChI=1S/C37H49N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-35(41)39(30-23-24-30)28-36(42)40-33-18-15-14-17-32(33)38-27-16-19-34(38)37(40)29-21-25-31(43-2)26-22-29/h14-19,21-22,25-27,30,37H,3-13,20,23-24,28H2,1-2H3
• InChIKey: URXAJDAYIXKQBQ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide (CID 3997649) is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The InChIKey is URXAJDAYIXKQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-35(41)39(30-23-24-30)28-36(42)40-33-18-15-14-17-32(33)38-27-16-19-34(38)37(40)29-21-25-31(43-2)26-22-29/h14-19,21-22,25-27,30,37H,3-13,20,23-24,28H2,1-2H3.

What are the key properties of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide has a molecular weight of 583.82 g/mol, XLogP of 8.61, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide is sourced from PubChem (CID 3997649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).