cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C21H35N5O — CID 70750964

IUPACcycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCCC2)CC1
InChIInChI=1S/C21H35N5O/c1-24-19(16-25-12-6-7-13-25)22-23-20(24)17-10-14-26(15-11-17)21(27)18-8-4-2-3-5-9-18/h17-18H,2-16H2,1H3
InChIKeyDDDFTMJKNZMCMZ-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.09
Rot. Bonds4

About cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70750964) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID70750964
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Namecycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCCC2)CC1
InChIInChI=1S/C21H35N5O/c1-24-19(16-25-12-6-7-13-25)22-23-20(24)17-10-14-26(15-11-17)21(27)18-8-4-2-3-5-9-18/h17-18H,2-16H2,1H3
InChIKeyDDDFTMJKNZMCMZ-UHFFFAOYSA-N
XLogP3.09
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cyclopropyl-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70766585
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 72916711
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 70753601
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pentan-1-one
CID 72864159
cyclopentyl-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70765363
1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72870073
(3-hydroxy-2-pyridinyl)-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72917230
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70731934
cyclobutyl-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72896190
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 72920446
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 72911209

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 70750964) is cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCCC2)CC1.
What is the InChIKey of cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is DDDFTMJKNZMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-24-19(16-25-12-6-7-13-25)22-23-20(24)17-10-14-26(15-11-17)21(27)18-8-4-2-3-5-9-18/h17-18H,2-16H2,1H3.
What are the key properties of cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 373.55 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70750964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).