2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C31H33N5O5 — CID 1398575

IUPAC2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1OC
InChIInChI=1S/C31H33N5O5/c1-38-23-11-9-19(17-25(23)40-3)13-15-33-31(37)27-28-30(35-22-8-6-5-7-21(22)34-28)36(29(27)32)16-14-20-10-12-24(39-2)26(18-20)41-4/h5-12,17-18H,13-16,32H2,1-4H3,(H,33,37)
InChIKeyNKBBIGWBAKKWAO-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.42
Rot. Bonds11

About 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1398575) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID1398575
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1OC
InChIInChI=1S/C31H33N5O5/c1-38-23-11-9-19(17-25(23)40-3)13-15-33-31(37)27-28-30(35-22-8-6-5-7-21(22)34-28)36(29(27)32)16-14-20-10-12-24(39-2)26(18-20)41-4/h5-12,17-18H,13-16,32H2,1-4H3,(H,33,37)
InChIKeyNKBBIGWBAKKWAO-UHFFFAOYSA-N
XLogP4.42
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 23958920
2-amino-N,1-bis[2-(4-fluorophenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4203658
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3723011
nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3841888
2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3436686
2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2034456
2-amino-N-pentyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3585300
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
2-amino-N-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3770985
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2001714
2-amino-N,1-bis(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2015264

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1398575) is 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCNC(=O)c2c(N)n(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1OC.
What is the InChIKey of 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NKBBIGWBAKKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-38-23-11-9-19(17-25(23)40-3)13-15-33-31(37)27-28-30(35-22-8-6-5-7-21(22)34-28)36(29(27)32)16-14-20-10-12-24(39-2)26(18-20)41-4/h5-12,17-18H,13-16,32H2,1-4H3,(H,33,37).
What are the key properties of 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1398575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).