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

C24H26N6O4 — CID 135649128

IUPAC2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N6O4/c1-14(2)34-11-5-10-26-24(33)20-21-23(29-17-7-4-3-6-16(17)28-21)30(22(20)25)27-13-15-8-9-18(31)19(32)12-15/h3-4,6-9,12-14,31-32H,5,10-11,25H2,1-2H3,(H,26,33)/b27-13+
InChIKeyYELKGOWUOLRQJI-UVHMKAGCSA-N
MW462.51 g/mol
LogP3.01
Rot. Bonds8

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

2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 135649128) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID135649128
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N6O4/c1-14(2)34-11-5-10-26-24(33)20-21-23(29-17-7-4-3-6-16(17)28-21)30(22(20)25)27-13-15-8-9-18(31)19(32)12-15/h3-4,6-9,12-14,31-32H,5,10-11,25H2,1-2H3,(H,26,33)/b27-13+
InChIKeyYELKGOWUOLRQJI-UVHMKAGCSA-N
XLogP3.01
TPSA147.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868193
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841980
2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136717945
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649142
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1402098
2-amino-N,1-bis(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2037496
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 135649128) is 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is YELKGOWUOLRQJI-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-14(2)34-11-5-10-26-24(33)20-21-23(29-17-7-4-3-6-16(17)28-21)30(22(20)25)27-13-15-8-9-18(31)19(32)12-15/h3-4,6-9,12-14,31-32H,5,10-11,25H2,1-2H3,(H,26,33)/b27-13+.
What are the key properties of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 135649128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).