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

C24H24N6O3 — CID 3793845

IUPAC2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1cccc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C24H24N6O3/c1-32-16-7-4-6-15(12-16)13-27-30-22(25)20(24(31)26-14-17-8-5-11-33-17)21-23(30)29-19-10-3-2-9-18(19)28-21/h2-4,6-7,9-10,12-13,17H,5,8,11,14,25H2,1H3,(H,26,31)
InChIKeyNHXWXCXEMAUAQW-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.97
Rot. Bonds6

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

2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3793845) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3793845
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1cccc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C24H24N6O3/c1-32-16-7-4-6-15(12-16)13-27-30-22(25)20(24(31)26-14-17-8-5-11-33-17)21-23(30)29-19-10-3-2-9-18(19)28-21/h2-4,6-7,9-10,12-13,17H,5,8,11,14,25H2,1H3,(H,26,31)
InChIKeyNHXWXCXEMAUAQW-UHFFFAOYSA-N
XLogP2.97
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3812375
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)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881081
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868474
2-amino-1-[(E)-furan-2-ylmethylideneamino]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880844

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3793845) is 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1cccc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1.
What is the InChIKey of 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NHXWXCXEMAUAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-32-16-7-4-6-15(12-16)13-27-30-22(25)20(24(31)26-14-17-8-5-11-33-17)21-23(30)29-19-10-3-2-9-18(19)28-21/h2-4,6-7,9-10,12-13,17H,5,8,11,14,25H2,1H3,(H,26,31).
What are the key properties of 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3793845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).