methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride

C18H30ClN5O3 — CID 119704565

IUPACmethyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)c2nnn(C3CCNCC3)c2C)CCCCCC1.Cl
InChIInChI=1S/C18H29N5O3.ClH/c1-13-15(21-22-23(13)14-7-11-19-12-8-14)16(24)20-18(17(25)26-2)9-5-3-4-6-10-18;/h14,19H,3-12H2,1-2H3,(H,20,24);1H
InChIKeyCKXJICPLPTXLNO-UHFFFAOYSA-N
MW399.92 g/mol
LogP1.93
Rot. Bonds4

About methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride

methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride (PubChem CID 119704565) has the molecular formula C18H30ClN5O3 and a molecular weight of 399.92 g/mol. Its IUPAC name is methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride
PubChem CID119704565
Molecular FormulaC18H30ClN5O3
Molecular Weight399.92 g/mol
Exact Mass399.20
IUPAC Namemethyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)c2nnn(C3CCNCC3)c2C)CCCCCC1.Cl
InChIInChI=1S/C18H29N5O3.ClH/c1-13-15(21-22-23(13)14-7-11-19-12-8-14)16(24)20-18(17(25)26-2)9-5-3-4-6-10-18;/h14,19H,3-12H2,1-2H3,(H,20,24);1H
InChIKeyCKXJICPLPTXLNO-UHFFFAOYSA-N
XLogP1.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

N-[1-(diethylcarbamoyl)cyclohexyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119743932
methyl 1-[(1-piperidin-4-yltriazole-4-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119701259
N-(1,4-dimethylcyclohexyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119765781
N-cyclopentyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119674072
N-(2-cyclohexylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119725707
N-(3-methoxy-2,2,3-trimethylcyclobutyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119817932
5-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119812287
N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119786134
5-methyl-N-(3-methylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119678385
N-(2-cyclohexyl-2-hydroxyethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119731690
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844
N-(2-cyclopropylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119790407

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride (CID 119704565) is methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride is COC(=O)C1(NC(=O)c2nnn(C3CCNCC3)c2C)CCCCCC1.Cl.
What is the InChIKey of methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride?
The InChIKey is CKXJICPLPTXLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.ClH/c1-13-15(21-22-23(13)14-7-11-19-12-8-14)16(24)20-18(17(25)26-2)9-5-3-4-6-10-18;/h14,19H,3-12H2,1-2H3,(H,20,24);1H.
What are the key properties of methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride?
methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]cycloheptane-1-carboxylate;hydrochloride is sourced from PubChem (CID 119704565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).