[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

C21H38Cl2N6O — CID 119875709

IUPAC[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCC(CN3CCCCCC3)C2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H36N6O.2ClH/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-14-6-7-18(16-26)15-25-12-4-2-3-5-13-25;;/h18-19,22H,2-16H2,1H3;2*1H
InChIKeyREOFYAMYHAPBLF-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.08
Rot. Bonds4

About [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119875709) has the molecular formula C21H38Cl2N6O and a molecular weight of 461.48 g/mol. Its IUPAC name is [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
PubChem CID119875709
Molecular FormulaC21H38Cl2N6O
Molecular Weight461.48 g/mol
Exact Mass460.25
IUPAC Name[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCc1c(C(=O)N2CCCC(CN3CCCCCC3)C2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H36N6O.2ClH/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-14-6-7-18(16-26)15-25-12-4-2-3-5-13-25;;/h18-19,22H,2-16H2,1H3;2*1H
InChIKeyREOFYAMYHAPBLF-UHFFFAOYSA-N
XLogP3.08
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (CID 119875709) is [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is Cc1c(C(=O)N2CCCC(CN3CCCCCC3)C2)nnn1C1CCNCC1.Cl.Cl.
What is the InChIKey of [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is REOFYAMYHAPBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O.2ClH/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-14-6-7-18(16-26)15-25-12-4-2-3-5-13-25;;/h18-19,22H,2-16H2,1H3;2*1H.
What are the key properties of [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 461.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119875709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).