N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane

C21H28N4 — CID 145079170

IUPACN-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane
SMILESCC.c1ccc(C/N=C2\Nc3cnccc3NC23CCCCC3)cc1
InChIInChI=1S/C19H22N4.C2H6/c1-3-7-15(8-4-1)13-21-18-19(10-5-2-6-11-19)23-16-9-12-20-14-17(16)22-18;1-2/h1,3-4,7-9,12,14,23H,2,5-6,10-11,13H2,(H,21,22);1-2H3
InChIKeyOWVNWFXAOBJUTD-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.25
Rot. Bonds2

About N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane

N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane (PubChem CID 145079170) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane.

Molecular Properties

Compound NameN-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane
PubChem CID145079170
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC NameN-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane
SMILESCC.c1ccc(C/N=C2\Nc3cnccc3NC23CCCCC3)cc1
InChIInChI=1S/C19H22N4.C2H6/c1-3-7-15(8-4-1)13-21-18-19(10-5-2-6-11-19)23-16-9-12-20-14-17(16)22-18;1-2/h1,3-4,7-9,12,14,23H,2,5-6,10-11,13H2,(H,21,22);1-2H3
InChIKeyOWVNWFXAOBJUTD-UHFFFAOYSA-N
XLogP5.25
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane?
The IUPAC name of N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane (CID 145079170) is N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane.
What is the SMILES notation for N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane?
The canonical SMILES for N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane is CC.c1ccc(C/N=C2\Nc3cnccc3NC23CCCCC3)cc1.
What is the InChIKey of N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane?
The InChIKey is OWVNWFXAOBJUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4.C2H6/c1-3-7-15(8-4-1)13-21-18-19(10-5-2-6-11-19)23-16-9-12-20-14-17(16)22-18;1-2/h1,3-4,7-9,12,14,23H,2,5-6,10-11,13H2,(H,21,22);1-2H3.
What are the key properties of N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane?
N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane has a molecular weight of 336.48 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylspiro[1,4-dihydropyrido[3,4-b]pyrazine-2,1'-cyclohexane]-3-imine;ethane is sourced from PubChem (CID 145079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).