2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H25N7O — CID 3757096

IUPAC2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1c(N)n(N=Cc2cccnc2)c2nc3ccccc3nc12
InChIInChI=1S/C27H25N7O/c1-18(13-14-19-8-3-2-4-9-19)31-27(35)23-24-26(33-22-12-6-5-11-21(22)32-24)34(25(23)28)30-17-20-10-7-15-29-16-20/h2-12,15-18H,13-14,28H2,1H3,(H,31,35)
InChIKeyLSWLYMQUSCDGHA-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.20
Rot. Bonds7

About 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3757096) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3757096
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1c(N)n(N=Cc2cccnc2)c2nc3ccccc3nc12
InChIInChI=1S/C27H25N7O/c1-18(13-14-19-8-3-2-4-9-19)31-27(35)23-24-26(33-22-12-6-5-11-21(22)32-24)34(25(23)28)30-17-20-10-7-15-29-16-20/h2-12,15-18H,13-14,28H2,1H3,(H,31,35)
InChIKeyLSWLYMQUSCDGHA-UHFFFAOYSA-N
XLogP4.20
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-methoxyethyl)-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880677
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881205
2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6294704
2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 5102146
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-N-butan-2-yl-1-[(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4210112
2-amino-N-(4-phenylbutan-2-yl)-1-(4-propan-2-ylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3386844
2-amino-1-pentyl-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3987179
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2020548
2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2011188
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3757096) is 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1c(N)n(N=Cc2cccnc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is LSWLYMQUSCDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-18(13-14-19-8-3-2-4-9-19)31-27(35)23-24-26(33-22-12-6-5-11-21(22)32-24)34(25(23)28)30-17-20-10-7-15-29-16-20/h2-12,15-18H,13-14,28H2,1H3,(H,31,35).
What are the key properties of 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3757096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).