N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide

C34H37N3O4 — CID 4213412

IUPACN-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)CCc1ccccc1
InChIInChI=1S/C34H37N3O4/c1-4-5-21-35(32(38)20-17-25-12-7-6-8-13-25)24-33(39)37-29-15-10-9-14-28(29)36-22-11-16-30(36)34(37)27-23-26(40-2)18-19-31(27)41-3/h6-16,18-19,22-23,34H,4-5,17,20-21,24H2,1-3H3
InChIKeyGGPIRJGYDMPLKT-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.19
Rot. Bonds11

About N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide

N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 4213412) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide
PubChem CID4213412
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC NameN-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)CCc1ccccc1
InChIInChI=1S/C34H37N3O4/c1-4-5-21-35(32(38)20-17-25-12-7-6-8-13-25)24-33(39)37-29-15-10-9-14-28(29)36-22-11-16-30(36)34(37)27-23-26(40-2)18-19-31(27)41-3/h6-16,18-19,22-23,34H,4-5,17,20-21,24H2,1-3H3
InChIKeyGGPIRJGYDMPLKT-UHFFFAOYSA-N
XLogP6.19
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
CID 4262436
1-butyl-3-(2,6-dichlorophenyl)-1-[2-[(4R)-4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407425
N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
CID 3945291
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 4240063
3-benzyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3547510
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylmethoxyacetamide
CID 3672809
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089
N-butyl-3-cyclopentyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752037
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3684497
N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42752297
1-butyl-3-(2,4-dimethoxyphenyl)-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752517
3-bromo-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4693736

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide (CID 4213412) is N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)CCc1ccccc1.
What is the InChIKey of N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is GGPIRJGYDMPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-4-5-21-35(32(38)20-17-25-12-7-6-8-13-25)24-33(39)37-29-15-10-9-14-28(29)36-22-11-16-30(36)34(37)27-23-26(40-2)18-19-31(27)41-3/h6-16,18-19,22-23,34H,4-5,17,20-21,24H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide?
N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 551.69 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 4213412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).