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

C26H26N6O2 — CID 6868791

IUPAC2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIInChI=1S/C26H26N6O2/c27-24-22(26(34)28-14-13-17-7-2-1-3-8-17)23-25(31-21-12-5-4-11-20(21)30-23)32(24)29-16-18-9-6-10-19(33)15-18/h4-7,9-12,15-16,33H,1-3,8,13-14,27H2,(H,28,34)/b29-16+
InChIKeyVQSXVGMWANPKNG-MUFRIFMGSA-N
MW454.53 g/mol
LogP4.37
Rot. Bonds6

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

2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6868791) 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-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6868791
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIInChI=1S/C26H26N6O2/c27-24-22(26(34)28-14-13-17-7-2-1-3-8-17)23-25(31-21-12-5-4-11-20(21)30-23)32(24)29-16-18-9-6-10-19(33)15-18/h4-7,9-12,15-16,33H,1-3,8,13-14,27H2,(H,28,34)/b29-16+
InChIKeyVQSXVGMWANPKNG-MUFRIFMGSA-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': '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-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1405622
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
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)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880693
2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-1-[(E)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071
2-amino-1-[(3-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793229
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6868791) is 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1.
What is the InChIKey of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is VQSXVGMWANPKNG-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H26N6O2/c27-24-22(26(34)28-14-13-17-7-2-1-3-8-17)23-25(31-21-12-5-4-11-20(21)30-23)32(24)29-16-18-9-6-10-19(33)15-18/h4-7,9-12,15-16,33H,1-3,8,13-14,27H2,(H,28,34)/b29-16+.
What are the key properties of 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3-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-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6868791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).