2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C28H25N5O4 — CID 2001714

IUPAC2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25N5O4/c1-35-19-9-6-17(7-10-19)12-13-30-28(34)24-25-27(32-21-5-3-2-4-20(21)31-25)33(26(24)29)15-18-8-11-22-23(14-18)37-16-36-22/h2-11,14H,12-13,15-16,29H2,1H3,(H,30,34)
InChIKeyJSGRXJYFBSARQY-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.92
Rot. Bonds7

About 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2001714) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2001714
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H25N5O4/c1-35-19-9-6-17(7-10-19)12-13-30-28(34)24-25-27(32-21-5-3-2-4-20(21)31-25)33(26(24)29)15-18-8-11-22-23(14-18)37-16-36-22/h2-11,14H,12-13,15-16,29H2,1H3,(H,30,34)
InChIKeyJSGRXJYFBSARQY-UHFFFAOYSA-N
XLogP3.92
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)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-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2331183
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3698162
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2009206
2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3723011
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 23764711
2-amino-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2426783
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1398575
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4203469
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880641
2-amino-N-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3770985
2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880693

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2001714) is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is JSGRXJYFBSARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-35-19-9-6-17(7-10-19)12-13-30-28(34)24-25-27(32-21-5-3-2-4-20(21)31-25)33(26(24)29)15-18-8-11-22-23(14-18)37-16-36-22/h2-11,14H,12-13,15-16,29H2,1H3,(H,30,34).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2001714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).