2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C22H22N6O2 — CID 6294704

IUPAC2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCC(C)NC(=O)c1c(N)n(/N=C\c2cccc(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C22H22N6O2/c1-3-13(2)25-22(30)18-19-21(27-17-10-5-4-9-16(17)26-19)28(20(18)23)24-12-14-7-6-8-15(29)11-14/h4-13,29H,3,23H2,1-2H3,(H,25,30)/b24-12-
InChIKeyIZQAAYWHFPQZHW-MSXFZWOLSA-N
MW402.46 g/mol
LogP3.28
Rot. Bonds5

About 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6294704) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6294704
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCC(C)NC(=O)c1c(N)n(/N=C\c2cccc(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C22H22N6O2/c1-3-13(2)25-22(30)18-19-21(27-17-10-5-4-9-16(17)26-19)28(20(18)23)24-12-14-7-6-8-15(29)11-14/h4-13,29H,3,23H2,1-2H3,(H,25,30)/b24-12-
InChIKeyIZQAAYWHFPQZHW-MSXFZWOLSA-N
XLogP3.28
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide with MolForge

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Related Compounds

2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-N-butan-2-yl-1-[[4-(dimethylamino)phenyl]methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 5102146
2-amino-N-butan-2-yl-1-[(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4210112
2-amino-N-cyclopentyl-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868636
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880835
2-amino-1-[(E)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071
2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3757096
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868791
2-amino-N-butyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880690
2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868193
2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880839
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6294704) is 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCC(C)NC(=O)c1c(N)n(/N=C\c2cccc(O)c2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is IZQAAYWHFPQZHW-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-13(2)25-22(30)18-19-21(27-17-10-5-4-9-16(17)26-19)28(20(18)23)24-12-14-7-6-8-15(29)11-14/h4-13,29H,3,23H2,1-2H3,(H,25,30)/b24-12-.
What are the key properties of 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butan-2-yl-1-[(Z)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6294704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).