methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride

C17H30ClN5O3 — CID 119701295

IUPACmethyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCNC(=O)c1nnn(C2CCNCC2)c1C.Cl
InChIInChI=1S/C17H29N5O3.ClH/c1-13-16(20-21-22(13)14-8-11-18-12-9-14)17(24)19-10-6-4-3-5-7-15(23)25-2;/h14,18H,3-12H2,1-2H3,(H,19,24);1H
InChIKeyBPDCZPJAJWXQPV-UHFFFAOYSA-N
MW387.91 g/mol
LogP1.79
Rot. Bonds9

About methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride

methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride (PubChem CID 119701295) has the molecular formula C17H30ClN5O3 and a molecular weight of 387.91 g/mol. Its IUPAC name is methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
PubChem CID119701295
Molecular FormulaC17H30ClN5O3
Molecular Weight387.91 g/mol
Exact Mass387.20
IUPAC Namemethyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCNC(=O)c1nnn(C2CCNCC2)c1C.Cl
InChIInChI=1S/C17H29N5O3.ClH/c1-13-16(20-21-22(13)14-8-11-18-12-9-14)17(24)19-10-6-4-3-5-7-15(23)25-2;/h14,18H,3-12H2,1-2H3,(H,19,24);1H
InChIKeyBPDCZPJAJWXQPV-UHFFFAOYSA-N
XLogP1.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride?
The IUPAC name of methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride (CID 119701295) is methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride.
What is the SMILES notation for methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride?
The canonical SMILES for methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride is COC(=O)CCCCCCNC(=O)c1nnn(C2CCNCC2)c1C.Cl.
What is the InChIKey of methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride?
The InChIKey is BPDCZPJAJWXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3.ClH/c1-13-16(20-21-22(13)14-8-11-18-12-9-14)17(24)19-10-6-4-3-5-7-15(23)25-2;/h14,18H,3-12H2,1-2H3,(H,19,24);1H.
What are the key properties of methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride?
methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride is sourced from PubChem (CID 119701295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).