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

C26H21N5O4 — CID 2331183

IUPAC2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H21N5O4/c1-33-17-9-7-16(8-10-17)28-26(32)22-23-25(30-19-5-3-2-4-18(19)29-23)31(24(22)27)13-15-6-11-20-21(12-15)35-14-34-20/h2-12H,13-14,27H2,1H3,(H,28,32)
InChIKeyNSYHRQACWOZNEJ-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.20
Rot. Bonds5

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

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2331183) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2331183
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H21N5O4/c1-33-17-9-7-16(8-10-17)28-26(32)22-23-25(30-19-5-3-2-4-18(19)29-23)31(24(22)27)13-15-6-11-20-21(12-15)35-14-34-20/h2-12H,13-14,27H2,1H3,(H,28,32)
InChIKeyNSYHRQACWOZNEJ-UHFFFAOYSA-N
XLogP4.20
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2001714
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2009206
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3698162
2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043385
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4203469
1-methoxypropan-2-yl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3817929
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3253421
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2331183) is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(NC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NSYHRQACWOZNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-33-17-9-7-16(8-10-17)28-26(32)22-23-25(30-19-5-3-2-4-18(19)29-23)31(24(22)27)13-15-6-11-20-21(12-15)35-14-34-20/h2-12H,13-14,27H2,1H3,(H,28,32).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 4.20, 5 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-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2331183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).