5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C25H27N7O — CID 57331703

IUPAC5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cccc2c1CCCC2CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C25H27N7O/c26-16-20-3-1-6-24-21(4-2-5-23(20)24)17-30-11-13-31(14-12-30)25(33)15-19-7-9-22(10-8-19)32-18-27-28-29-32/h1,3,6-10,18,21H,2,4-5,11-15,17H2
InChIKeyXMPNYFGPBDJGHW-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.34
Rot. Bonds5

About 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 57331703) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID57331703
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cccc2c1CCCC2CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C25H27N7O/c26-16-20-3-1-6-24-21(4-2-5-23(20)24)17-30-11-13-31(14-12-30)25(33)15-19-7-9-22(10-8-19)32-18-27-28-29-32/h1,3,6-10,18,21H,2,4-5,11-15,17H2
InChIKeyXMPNYFGPBDJGHW-UHFFFAOYSA-N
XLogP2.34
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium
CID 123839359
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78858538
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
1-[3-(cyclopropylmethoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 136533491
N-benzyl-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetamide
CID 55651949
1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 70767696
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
N-benzyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 78858542

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 57331703) is 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is N#Cc1cccc2c1CCCC2CN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is XMPNYFGPBDJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c26-16-20-3-1-6-24-21(4-2-5-23(20)24)17-30-11-13-31(14-12-30)25(33)15-19-7-9-22(10-8-19)32-18-27-28-29-32/h1,3,6-10,18,21H,2,4-5,11-15,17H2.
What are the key properties of 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 57331703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).