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

C29H27N5O3 — CID 3698162

IUPAC2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C29H27N5O3/c1-18(11-12-19-7-3-2-4-8-19)31-29(35)25-26-28(33-22-10-6-5-9-21(22)32-26)34(27(25)30)16-20-13-14-23-24(15-20)37-17-36-23/h2-10,13-15,18H,11-12,16-17,30H2,1H3,(H,31,35)
InChIKeyZJAKNJVDCCCNPV-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.69
Rot. Bonds7

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

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3698162) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3698162
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C29H27N5O3/c1-18(11-12-19-7-3-2-4-8-19)31-29(35)25-26-28(33-22-10-6-5-9-21(22)32-26)34(27(25)30)16-20-13-14-23-24(15-20)37-17-36-23/h2-10,13-15,18H,11-12,16-17,30H2,1H3,(H,31,35)
InChIKeyZJAKNJVDCCCNPV-UHFFFAOYSA-N
XLogP4.69
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2020548
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2001714
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2331183
2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3987179
2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2002761
2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2011188
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4203469
2-amino-N-(4-phenylbutan-2-yl)-1-(4-propan-2-ylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3386844
2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 40838288
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2009206

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3698162) is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is ZJAKNJVDCCCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18(11-12-19-7-3-2-4-8-19)31-29(35)25-26-28(33-22-10-6-5-9-21(22)32-26)34(27(25)30)16-20-13-14-23-24(15-20)37-17-36-23/h2-10,13-15,18H,11-12,16-17,30H2,1H3,(H,31,35).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3698162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).