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

C26H26N6O2 — CID 1405622

IUPAC2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccccc1O
InChIInChI=1S/C26H26N6O2/c27-24-22(26(34)28-15-14-17-8-2-1-3-9-17)23-25(31-20-12-6-5-11-19(20)30-23)32(24)29-16-18-10-4-7-13-21(18)33/h4-8,10-13,16,33H,1-3,9,14-15,27H2,(H,28,34)
InChIKeyOISBUQPRROXODK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.37
Rot. Bonds6

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

2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1405622) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID1405622
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccccc1O
InChIInChI=1S/C26H26N6O2/c27-24-22(26(34)28-15-14-17-8-2-1-3-9-17)23-25(31-20-12-6-5-11-19(20)30-23)32(24)29-16-18-10-4-7-13-21(18)33/h4-8,10-13,16,33H,1-3,9,14-15,27H2,(H,28,34)
InChIKeyOISBUQPRROXODK-UHFFFAOYSA-N
XLogP4.37
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888994
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649142
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-cyclopentyl-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1401099
2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649186
2-amino-N-cyclohexyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135629332
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649117
2-amino-1-[(2-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1392203
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880641
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649154
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649133

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1405622) is 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccccc1O.
What is the InChIKey of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is OISBUQPRROXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c27-24-22(26(34)28-15-14-17-8-2-1-3-9-17)23-25(31-20-12-6-5-11-19(20)30-23)32(24)29-16-18-10-4-7-13-21(18)33/h4-8,10-13,16,33H,1-3,9,14-15,27H2,(H,28,34).
What are the key properties of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1405622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).