2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H21ClN6O2 — CID 3812375

IUPAC2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O2/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-2,5-10,12,16H,3-4,11,13,25H2,(H,26,31)
InChIKeyVOWOGOHUOANROL-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.61
Rot. Bonds5

About 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3812375) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3812375
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O2/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-2,5-10,12,16H,3-4,11,13,25H2,(H,26,31)
InChIKeyVOWOGOHUOANROL-UHFFFAOYSA-N
XLogP3.61
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793229
2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793845
2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3603688
2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881432
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889247
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1402098

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3812375) is 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is VOWOGOHUOANROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-2,5-10,12,16H,3-4,11,13,25H2,(H,26,31).
What are the key properties of 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3812375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).