4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine

C80H113Cl2FN6 — CID 167638912

IUPAC4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccnc(N3CCCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C30H42ClN3.C30H41ClN2.C20H30FN/c1-23(2)20-28(22-30(3,4)26-8-10-27(31)11-9-26)33-18-13-24(14-19-33)25-12-15-32-29(21-25)34-16-6-5-7-17-34;1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32;1-16(2)14-19(22-12-6-5-7-13-22)15-20(3,4)17-8-10-18(21)11-9-17/h8-12,15,20-21,24,28H,5-7,13-14,16-19,22H2,1-4H3;7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3;8-11,14,19H,5-7,12-13,15H2,1-4H3
InChIKeyOWQQCAIBMYXQSG-UHFFFAOYSA-N
MW1248.73 g/mol
LogP20.74
Rot. Bonds19

About 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine

4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine (PubChem CID 167638912) has the molecular formula C80H113Cl2FN6 and a molecular weight of 1248.73 g/mol. Its IUPAC name is 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine.

Molecular Properties

Compound Name4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine
PubChem CID167638912
Molecular FormulaC80H113Cl2FN6
Molecular Weight1248.73 g/mol
Exact Mass1246.84
IUPAC Name4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccnc(N3CCCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C30H42ClN3.C30H41ClN2.C20H30FN/c1-23(2)20-28(22-30(3,4)26-8-10-27(31)11-9-26)33-18-13-24(14-19-33)25-12-15-32-29(21-25)34-16-6-5-7-17-34;1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32;1-16(2)14-19(22-12-6-5-7-13-22)15-20(3,4)17-8-10-18(21)11-9-17/h8-12,15,20-21,24,28H,5-7,13-14,16-19,22H2,1-4H3;7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3;8-11,14,19H,5-7,12-13,15H2,1-4H3
InChIKeyOWQQCAIBMYXQSG-UHFFFAOYSA-N
XLogP20.74
TPSA29.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.73
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine?
The IUPAC name of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine (CID 167638912) is 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine.
What is the SMILES notation for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine?
The canonical SMILES for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccnc(N3CCCCC3)c2)CC1.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine?
The InChIKey is OWQQCAIBMYXQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3.C30H41ClN2.C20H30FN/c1-23(2)20-28(22-30(3,4)26-8-10-27(31)11-9-26)33-18-13-24(14-19-33)25-12-15-32-29(21-25)34-16-6-5-7-17-34;1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32;1-16(2)14-19(22-12-6-5-7-13-22)15-20(3,4)17-8-10-18(21)11-9-17/h8-12,15,20-21,24,28H,5-7,13-14,16-19,22H2,1-4H3;7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3;8-11,14,19H,5-7,12-13,15H2,1-4H3.
What are the key properties of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine?
4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine has a molecular weight of 1248.73 g/mol, XLogP of 20.74, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine is sourced from PubChem (CID 167638912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).