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

C30H30N6O — CID 6887656

IUPAC2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C30H30N6O/c1-20(2)23-16-14-22(15-17-23)19-33-36-28(31)26(27-29(36)35-25-13-7-6-12-24(25)34-27)30(37)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20H,8,11,18,31H2,1-2H3,(H,32,37)/b33-19+
InChIKeyQXCHZWRQBDGWJH-HNSNBQBZSA-N
MW490.61 g/mol
LogP5.53
Rot. Bonds8

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

2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6887656) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6887656
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C30H30N6O/c1-20(2)23-16-14-22(15-17-23)19-33-36-28(31)26(27-29(36)35-25-13-7-6-12-24(25)34-27)30(37)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20H,8,11,18,31H2,1-2H3,(H,32,37)/b33-19+
InChIKeyQXCHZWRQBDGWJH-HNSNBQBZSA-N
XLogP5.53
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881182
2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-N-butyl-1-[(4-ethoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3450629
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6887656) is 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is QXCHZWRQBDGWJH-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H30N6O/c1-20(2)23-16-14-22(15-17-23)19-33-36-28(31)26(27-29(36)35-25-13-7-6-12-24(25)34-27)30(37)32-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20H,8,11,18,31H2,1-2H3,(H,32,37)/b33-19+.
What are the key properties of 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6887656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).