2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H24N6O3 — CID 1402098

IUPAC2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H24N6O3/c25-22-20(24(33)27-15-6-2-1-3-7-15)21-23(29-17-9-5-4-8-16(17)28-21)30(22)26-13-14-10-11-18(31)19(32)12-14/h4-5,8-13,15,31-32H,1-3,6-7,25H2,(H,27,33)
InChIKeyGEKKKLLQWWQQEB-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.52
Rot. Bonds4

About 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1402098) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID1402098
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H24N6O3/c25-22-20(24(33)27-15-6-2-1-3-7-15)21-23(29-17-9-5-4-8-16(17)28-21)30(22)26-13-14-10-11-18(31)19(32)12-14/h4-5,8-13,15,31-32H,1-3,6-7,25H2,(H,27,33)
InChIKeyGEKKKLLQWWQQEB-UHFFFAOYSA-N
XLogP3.52
TPSA138.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-cyclopentyl-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868636
2-amino-N-cyclohexyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888871
2-amino-N-cyclohexyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135629332
2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881432
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)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868474
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-N-cyclopentyl-1-[(E)-(2-methoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888791
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-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3603688

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1402098) is 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is GEKKKLLQWWQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c25-22-20(24(33)27-15-6-2-1-3-7-15)21-23(29-17-9-5-4-8-16(17)28-21)30(22)26-13-14-10-11-18(31)19(32)12-14/h4-5,8-13,15,31-32H,1-3,6-7,25H2,(H,27,33).
What are the key properties of 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1402098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).