2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H26N6O — CID 6888994

IUPAC2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1
InChIInChI=1S/C26H26N6O/c27-24-22(26(33)28-16-15-18-9-3-1-4-10-18)23-25(31-21-14-8-7-13-20(21)30-23)32(24)29-17-19-11-5-2-6-12-19/h2,5-9,11-14,17H,1,3-4,10,15-16,27H2,(H,28,33)/b29-17+
InChIKeyOPNFNWOOJDYCHT-STBIYBPSSA-N
MW438.54 g/mol
LogP4.67
Rot. Bonds6

About 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6888994) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6888994
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1
InChIInChI=1S/C26H26N6O/c27-24-22(26(33)28-16-15-18-9-3-1-4-10-18)23-25(31-21-14-8-7-13-20(21)30-23)32(24)29-17-19-11-5-2-6-12-19/h2,5-9,11-14,17H,1,3-4,10,15-16,27H2,(H,28,33)/b29-17+
InChIKeyOPNFNWOOJDYCHT-STBIYBPSSA-N
XLogP4.67
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6888994) is 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1.
What is the InChIKey of 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is OPNFNWOOJDYCHT-STBIYBPSSA-N. The full InChI is InChI=1S/C26H26N6O/c27-24-22(26(33)28-16-15-18-9-3-1-4-10-18)23-25(31-21-14-8-7-13-20(21)30-23)32(24)29-17-19-11-5-2-6-12-19/h2,5-9,11-14,17H,1,3-4,10,15-16,27H2,(H,28,33)/b29-17+.
What are the key properties of 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6888994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).