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

C21H21N7O2 — CID 6881185

IUPAC2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29)/b25-13+
InChIKeyJSJXZDYLRJZPLA-DHRITJCHSA-N
MW403.45 g/mol
LogP2.21
Rot. Bonds7

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

2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881185) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6881185
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29)/b25-13+
InChIKeyJSJXZDYLRJZPLA-DHRITJCHSA-N
XLogP2.21
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881185) is 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is JSJXZDYLRJZPLA-DHRITJCHSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29)/b25-13+.
What are the key properties of 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methoxypropyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).