diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate

C18H25N3O4 — CID 100936188

IUPACdiethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC=CC2=C1NC1(CCCCC1)N2
InChIInChI=1S/C18H25N3O4/c1-3-24-16(22)13(17(23)25-4-2)15-14-12(8-11-19-15)20-18(21-14)9-6-5-7-10-18/h8,11,19-21H,3-7,9-10H2,1-2H3
InChIKeyNONASTXODDJLPW-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.55
Rot. Bonds4

About diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate

diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate (PubChem CID 100936188) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate
PubChem CID100936188
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namediethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC=CC2=C1NC1(CCCCC1)N2
InChIInChI=1S/C18H25N3O4/c1-3-24-16(22)13(17(23)25-4-2)15-14-12(8-11-19-15)20-18(21-14)9-6-5-7-10-18/h8,11,19-21H,3-7,9-10H2,1-2H3
InChIKeyNONASTXODDJLPW-UHFFFAOYSA-N
XLogP1.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate?
The IUPAC name of diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate (CID 100936188) is diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate?
The canonical SMILES for diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate is CCOC(=O)C(C(=O)OCC)=C1NC=CC2=C1NC1(CCCCC1)N2.
What is the InChIKey of diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate?
The InChIKey is NONASTXODDJLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-24-16(22)13(17(23)25-4-2)15-14-12(8-11-19-15)20-18(21-14)9-6-5-7-10-18/h8,11,19-21H,3-7,9-10H2,1-2H3.
What are the key properties of diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate?
diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate has a molecular weight of 347.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate is sourced from PubChem (CID 100936188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).