3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile

C22H24N6 — CID 651969

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21
InChIInChI=1S/C22H24N6/c1-22(2,3)28-21(24-25-26-28)20(18-10-6-8-16(14-18)15-23)27-13-7-11-17-9-4-5-12-19(17)27/h4-6,8-10,12,14,20H,7,11,13H2,1-3H3
InChIKeyMGBACVIYUVFKOZ-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.84
Rot. Bonds3

About 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile (PubChem CID 651969) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
PubChem CID651969
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21
InChIInChI=1S/C22H24N6/c1-22(2,3)28-21(24-25-26-28)20(18-10-6-8-16(14-18)15-23)27-13-7-11-17-9-4-5-12-19(17)27/h4-6,8-10,12,14,20H,7,11,13H2,1-3H3
InChIKeyMGBACVIYUVFKOZ-UHFFFAOYSA-N
XLogP3.84
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
3-{[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 646213
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
1-[(4-Fluoro-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3213453
1-(1-Phenethyl-1H-tetrazol-5-ylmethyl)-1,2,3,4-tetrahydro-quinoline
CID 6603629
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360405
1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360407
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360422
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-(2,3-dimethyl-phenyl)-piperazine
CID 3208886

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile (CID 651969) is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile is CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The InChIKey is MGBACVIYUVFKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-22(2,3)28-21(24-25-26-28)20(18-10-6-8-16(14-18)15-23)27-13-7-11-17-9-4-5-12-19(17)27/h4-6,8-10,12,14,20H,7,11,13H2,1-3H3.
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile has a molecular weight of 372.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).