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

C18H23N3O4 — CID 135528688

IUPACdiethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=c1ccc2c(n1)NC1(CCCCC1)N=2
InChIInChI=1S/C18H23N3O4/c1-3-24-16(22)14(17(23)25-4-2)12-8-9-13-15(19-12)21-18(20-13)10-6-5-7-11-18/h8-9H,3-7,10-11H2,1-2H3,(H,19,21)
InChIKeyCDFJYCQBGDGTQR-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.06
Rot. Bonds4

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

diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate (PubChem CID 135528688) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate
PubChem CID135528688
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namediethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=c1ccc2c(n1)NC1(CCCCC1)N=2
InChIInChI=1S/C18H23N3O4/c1-3-24-16(22)14(17(23)25-4-2)12-8-9-13-15(19-12)21-18(20-13)10-6-5-7-11-18/h8-9H,3-7,10-11H2,1-2H3,(H,19,21)
InChIKeyCDFJYCQBGDGTQR-UHFFFAOYSA-N
XLogP1.06
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
diethyl 2-spiro[3,5-dihydro-1H-imidazo[4,5-c]pyridine-2,1'-cyclohexane]-4-ylidenepropanedioate
CID 100936188
3-ethyl-1,4-diazaspiro[4.6]undec-3-en-2-one
CID 58553961
ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate
CID 159426512
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
ethyl 2-oxo-2-[(1-phenylcyclohexyl)amino]acetate
CID 110481846
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
CID 135452122
ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
CID 8812196
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471344
(1-ethoxycyclohexyl)-(4-methylphenyl)methanone
CID 116748478

Frequently Asked Questions

What is the IUPAC name of diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate?
The IUPAC name of diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate (CID 135528688) is diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate?
The canonical SMILES for diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate is CCOC(=O)C(C(=O)OCC)=c1ccc2c(n1)NC1(CCCCC1)N=2.
What is the InChIKey of diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate?
The InChIKey is CDFJYCQBGDGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-24-16(22)14(17(23)25-4-2)12-8-9-13-15(19-12)21-18(20-13)10-6-5-7-11-18/h8-9H,3-7,10-11H2,1-2H3,(H,19,21).
What are the key properties of diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate?
diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate has a molecular weight of 345.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-spiro[3H-imidazo[4,5-b]pyridine-2,1'-cyclohexane]-5-ylidenepropanedioate is sourced from PubChem (CID 135528688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).