3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one

C21H30N6O2 — CID 30938339

IUPAC3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C21H30N6O2/c1-29-19-9-7-18(8-10-19)27-20(22-23-24-27)16-25-12-14-26(15-13-25)21(28)11-6-17-4-2-3-5-17/h7-10,17H,2-6,11-16H2,1H3
InChIKeyJMKVWDGESROQGK-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.29
Rot. Bonds7

About 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 30938339) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID30938339
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C21H30N6O2/c1-29-19-9-7-18(8-10-19)27-20(22-23-24-27)16-25-12-14-26(15-13-25)21(28)11-6-17-4-2-3-5-17/h7-10,17H,2-6,11-16H2,1H3
InChIKeyJMKVWDGESROQGK-UHFFFAOYSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 30938356
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
CID 29340628
(Z)-1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 30936964
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
3-cyclopentyl-1-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]propan-1-one
CID 53197165
N-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 30858692
N-cyclohexyl-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340665
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one (CID 30938339) is 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one is COc1ccc(-n2nnnc2CN2CCN(C(=O)CCC3CCCC3)CC2)cc1.
What is the InChIKey of 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is JMKVWDGESROQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-29-19-9-7-18(8-10-19)27-20(22-23-24-27)16-25-12-14-26(15-13-25)21(28)11-6-17-4-2-3-5-17/h7-10,17H,2-6,11-16H2,1H3.
What are the key properties of 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 30938339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).