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

C23H22N6O2 — CID 135649186

IUPAC2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O
InChIInChI=1S/C23H22N6O2/c24-21-19(23(31)26-15-8-2-3-9-15)20-22(28-17-11-5-4-10-16(17)27-20)29(21)25-13-14-7-1-6-12-18(14)30/h1,4-7,10-13,15,30H,2-3,8-9,24H2,(H,26,31)/b25-13+
InChIKeyLEVJZJCIDPOEAA-DHRITJCHSA-N
MW414.47 g/mol
LogP3.43
Rot. Bonds4

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

2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 135649186) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID135649186
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O
InChIInChI=1S/C23H22N6O2/c24-21-19(23(31)26-15-8-2-3-9-15)20-22(28-17-11-5-4-10-16(17)27-20)29(21)25-13-14-7-1-6-12-18(14)30/h1,4-7,10-13,15,30H,2-3,8-9,24H2,(H,26,31)/b25-13+
InChIKeyLEVJZJCIDPOEAA-DHRITJCHSA-N
XLogP3.43
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 135649186) is 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O.
What is the InChIKey of 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is LEVJZJCIDPOEAA-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-21-19(23(31)26-15-8-2-3-9-15)20-22(28-17-11-5-4-10-16(17)27-20)29(21)25-13-14-7-1-6-12-18(14)30/h1,4-7,10-13,15,30H,2-3,8-9,24H2,(H,26,31)/b25-13+.
What are the key properties of 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 135649186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).