2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C22H23N7O — CID 6879192

IUPAC2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C22H23N7O/c1-14(2)10-12-25-22(30)18-19-21(28-17-9-4-3-8-16(17)27-19)29(20(18)23)26-13-15-7-5-6-11-24-15/h3-9,11,13-14H,10,12,23H2,1-2H3,(H,25,30)/b26-13+
InChIKeyQHVLIVCJHKPVME-LGJNPRDNSA-N
MW401.47 g/mol
LogP3.22
Rot. Bonds6

About 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6879192) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6879192
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C22H23N7O/c1-14(2)10-12-25-22(30)18-19-21(28-17-9-4-3-8-16(17)27-19)29(20(18)23)26-13-15-7-5-6-11-24-15/h3-9,11,13-14H,10,12,23H2,1-2H3,(H,25,30)/b26-13+
InChIKeyQHVLIVCJHKPVME-LGJNPRDNSA-N
XLogP3.22
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6879192) is 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is QHVLIVCJHKPVME-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H23N7O/c1-14(2)10-12-25-22(30)18-19-21(28-17-9-4-3-8-16(17)27-19)29(20(18)23)26-13-15-7-5-6-11-24-15/h3-9,11,13-14H,10,12,23H2,1-2H3,(H,25,30)/b26-13+.
What are the key properties of 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6879192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).