4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

C32H33N7 — CID 51360406

IUPAC4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H33N7/c1-24-10-8-11-25(2)30(24)39-32(34-35-36-39)31(28-17-18-33-29-16-7-6-15-27(28)29)38-22-20-37(21-23-38)19-9-14-26-12-4-3-5-13-26/h3-18,31H,19-23H2,1-2H3/b14-9+
InChIKeyDSLXXXJCMRSMHC-NTEUORMPSA-N
MW515.67 g/mol
LogP5.25
Rot. Bonds7

About 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (PubChem CID 51360406) has the molecular formula C32H33N7 and a molecular weight of 515.67 g/mol. Its IUPAC name is 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
PubChem CID51360406
Molecular FormulaC32H33N7
Molecular Weight515.67 g/mol
Exact Mass515.28
IUPAC Name4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H33N7/c1-24-10-8-11-25(2)30(24)39-32(34-35-36-39)31(28-17-18-33-29-16-7-6-15-27(28)29)38-22-20-37(21-23-38)19-9-14-26-12-4-3-5-13-26/h3-18,31H,19-23H2,1-2H3/b14-9+
InChIKeyDSLXXXJCMRSMHC-NTEUORMPSA-N
XLogP5.25
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360439
1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91353882
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91044974
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822
4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline
CID 53300941

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (CID 51360406) is 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is Cc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is DSLXXXJCMRSMHC-NTEUORMPSA-N. The full InChI is InChI=1S/C32H33N7/c1-24-10-8-11-25(2)30(24)39-32(34-35-36-39)31(28-17-18-33-29-16-7-6-15-27(28)29)38-22-20-37(21-23-38)19-9-14-26-12-4-3-5-13-26/h3-18,31H,19-23H2,1-2H3/b14-9+.
What are the key properties of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 515.67 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 51360406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).