4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

C30H35N7 — CID 51360439

IUPAC4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C30H35N7/c1-3-10-24(11-4-1)12-9-19-35-20-22-36(23-21-35)29(27-17-18-31-28-16-8-7-15-26(27)28)30-32-33-34-37(30)25-13-5-2-6-14-25/h1,3-4,7-12,15-18,25,29H,2,5-6,13-14,19-23H2/b12-9+
InChIKeyDFLAHFLLCUSWBA-FMIVXFBMSA-N
MW493.66 g/mol
LogP5.15
Rot. Bonds7

About 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline

4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (PubChem CID 51360439) has the molecular formula C30H35N7 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
PubChem CID51360439
Molecular FormulaC30H35N7
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
SMILESC(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C30H35N7/c1-3-10-24(11-4-1)12-9-19-35-20-22-36(23-21-35)29(27-17-18-31-28-16-8-7-15-26(27)28)30-32-33-34-37(30)25-13-5-2-6-14-25/h1,3-4,7-12,15-18,25,29H,2,5-6,13-14,19-23H2/b12-9+
InChIKeyDFLAHFLLCUSWBA-FMIVXFBMSA-N
XLogP5.15
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline with MolForge

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Related Compounds

4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360406
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine
CID 1443638
1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818
1-[(1-cyclohexyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 6603625
1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 160503508
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 51625541
1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 3208651
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
CID 1443040
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668116
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 3201581
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline (CID 51360439) is 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is C(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is DFLAHFLLCUSWBA-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H35N7/c1-3-10-24(11-4-1)12-9-19-35-20-22-36(23-21-35)29(27-17-18-31-28-16-8-7-15-26(27)28)30-32-33-34-37(30)25-13-5-2-6-14-25/h1,3-4,7-12,15-18,25,29H,2,5-6,13-14,19-23H2/b12-9+.
What are the key properties of 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline?
4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 493.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 51360439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).