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

C20H17N7O — CID 3797494

IUPAC2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESC=CCNC(=O)c1c(N)n(N=Cc2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C20H17N7O/c1-2-10-23-20(28)16-17-19(26-15-9-4-3-8-14(15)25-17)27(18(16)21)24-12-13-7-5-6-11-22-13/h2-9,11-12H,1,10,21H2,(H,23,28)
InChIKeyBNUHFRQWWKJRLJ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.36
Rot. Bonds5

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

2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3797494) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3797494
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESC=CCNC(=O)c1c(N)n(N=Cc2ccccn2)c2nc3ccccc3nc12
InChIInChI=1S/C20H17N7O/c1-2-10-23-20(28)16-17-19(26-15-9-4-3-8-14(15)25-17)27(18(16)21)24-12-13-7-5-6-11-22-13/h2-9,11-12H,1,10,21H2,(H,23,28)
InChIKeyBNUHFRQWWKJRLJ-UHFFFAOYSA-N
XLogP2.36
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3797494) is 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide is C=CCNC(=O)c1c(N)n(N=Cc2ccccn2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is BNUHFRQWWKJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-2-10-23-20(28)16-17-19(26-15-9-4-3-8-14(15)25-17)27(18(16)21)24-12-13-7-5-6-11-22-13/h2-9,11-12H,1,10,21H2,(H,23,28).
What are the key properties of 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-prop-2-enyl-1-(pyridin-2-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).