(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C17H29N5O — CID 119803692

IUPAC(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC(C)(C)CC2)nnn1C1CCNCC1
InChIInChI=1S/C17H29N5O/c1-13-15(19-20-22(13)14-5-9-18-10-6-14)16(23)21-11-4-7-17(2,3)8-12-21/h14,18H,4-12H2,1-3H3
InChIKeyQYBAQKXGSIDKKF-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.16
Rot. Bonds2

About (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119803692) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119803692
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCC(C)(C)CC2)nnn1C1CCNCC1
InChIInChI=1S/C17H29N5O/c1-13-15(19-20-22(13)14-5-9-18-10-6-14)16(23)21-11-4-7-17(2,3)8-12-21/h14,18H,4-12H2,1-3H3
InChIKeyQYBAQKXGSIDKKF-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119804279
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
(2,2-dimethylthiomorpholin-4-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119791834
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697610
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119399369
[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 99850060
[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119875709
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697618
[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119831869
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 119725076

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 119803692) is (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCCC(C)(C)CC2)nnn1C1CCNCC1.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is QYBAQKXGSIDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-15(19-20-22(13)14-5-9-18-10-6-14)16(23)21-11-4-7-17(2,3)8-12-21/h14,18H,4-12H2,1-3H3.
What are the key properties of (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 319.45 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119803692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).