1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C29H33ClN6 — CID 89102772

IUPAC1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](C1C=CC(Cl)=CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H33ClN6/c1-22-8-6-9-23(2)27(22)36-29(31-32-33-36)28(25-13-15-26(30)16-14-25)35-20-18-34(19-21-35)17-7-12-24-10-4-3-5-11-24/h3-13,15-16,25,28H,14,17-21H2,1-2H3/b12-7+/t25?,28-/m1/s1
InChIKeyQCJLWQBJFSIWBA-ZVEYHYQOSA-N
MW501.08 g/mol
LogP5.35
Rot. Bonds7

About 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 89102772) has the molecular formula C29H33ClN6 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID89102772
Molecular FormulaC29H33ClN6
Molecular Weight501.08 g/mol
Exact Mass500.25
IUPAC Name1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](C1C=CC(Cl)=CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H33ClN6/c1-22-8-6-9-23(2)27(22)36-29(31-32-33-36)28(25-13-15-26(30)16-14-25)35-20-18-34(19-21-35)17-7-12-24-10-4-3-5-11-24/h3-13,15-16,25,28H,14,17-21H2,1-2H3/b12-7+/t25?,28-/m1/s1
InChIKeyQCJLWQBJFSIWBA-ZVEYHYQOSA-N
XLogP5.35
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.08
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102799
1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102845
1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102826
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-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
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]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
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]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[(3,4-difluorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11691827
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 89102772) is 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1[C@@H](C1C=CC(Cl)=CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is QCJLWQBJFSIWBA-ZVEYHYQOSA-N. The full InChI is InChI=1S/C29H33ClN6/c1-22-8-6-9-23(2)27(22)36-29(31-32-33-36)28(25-13-15-26(30)16-14-25)35-20-18-34(19-21-35)17-7-12-24-10-4-3-5-11-24/h3-13,15-16,25,28H,14,17-21H2,1-2H3/b12-7+/t25?,28-/m1/s1.
What are the key properties of 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 501.08 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 89102772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).