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

C21H37ClN4O2 — CID 163152826

IUPACmethyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCNC1
InChIInChI=1S/C21H37ClN4O2/c1-28-21(27)19-9-18-20(13-25(19)12-16-3-2-8-23-10-16)26(14-24-18)11-15-4-6-17(22)7-5-15/h15-20,23-24H,2-14H2,1H3
InChIKeyZTDQJTLORXUSOP-UHFFFAOYSA-N
MW413.01 g/mol
LogP1.63
Rot. Bonds5

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

methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163152826) has the molecular formula C21H37ClN4O2 and a molecular weight of 413.01 g/mol. Its IUPAC name is methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-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-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163152826
Molecular FormulaC21H37ClN4O2
Molecular Weight413.01 g/mol
Exact Mass412.26
IUPAC Namemethyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCNC1
InChIInChI=1S/C21H37ClN4O2/c1-28-21(27)19-9-18-20(13-25(19)12-16-3-2-8-23-10-16)26(14-24-18)11-15-4-6-17(22)7-5-15/h15-20,23-24H,2-14H2,1H3
InChIKeyZTDQJTLORXUSOP-UHFFFAOYSA-N
XLogP1.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.01
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163158989
dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
CID 120854231
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947
methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163122010
methyl 1-(cyclopentylmethyl)azetidine-2-carboxylate
CID 112581184
methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
methyl 1-(2-piperidin-3-ylacetyl)piperidine-4-carboxylate
CID 62674333
methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 42429826
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-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-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163152826) is methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-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-(piperidin-3-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-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1CC2NCN(CC3CCC(Cl)CC3)C2CN1CC1CCCNC1.
What is the InChIKey of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is ZTDQJTLORXUSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN4O2/c1-28-21(27)19-9-18-20(13-25(19)12-16-3-2-8-23-10-16)26(14-24-18)11-15-4-6-17(22)7-5-15/h15-20,23-24H,2-14H2,1H3.
What are the key properties of methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 413.01 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163152826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).