methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C20H34ClN3O2S — CID 163163882

IUPACmethyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCS1
InChIInChI=1S/C20H34ClN3O2S/c1-26-20(25)18-9-17-19(12-23(18)11-16-3-2-8-27-16)24(13-22-17)10-14-4-6-15(21)7-5-14/h14-19,22H,2-13H2,1H3
InChIKeyJMGRVXGRHDKOLO-UHFFFAOYSA-N
MW416.03 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163163882) has the molecular formula C20H34ClN3O2S and a molecular weight of 416.03 g/mol. Its IUPAC name is methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163163882
Molecular FormulaC20H34ClN3O2S
Molecular Weight416.03 g/mol
Exact Mass415.21
IUPAC Namemethyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCS1
InChIInChI=1S/C20H34ClN3O2S/c1-26-20(25)18-9-17-19(12-23(18)11-16-3-2-8-27-16)24(13-22-17)10-14-4-6-15(21)7-5-14/h14-19,22H,2-13H2,1H3
InChIKeyJMGRVXGRHDKOLO-UHFFFAOYSA-N
XLogP2.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163163882) is methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCS1.
What is the InChIKey of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is JMGRVXGRHDKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN3O2S/c1-26-20(25)18-9-17-19(12-23(18)11-16-3-2-8-27-16)24(13-22-17)10-14-4-6-15(21)7-5-14/h14-19,22H,2-13H2,1H3.
What are the key properties of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 416.03 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorocyclohexyl)methyl]-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163163882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).