ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

C34H44ClN3O2 — CID 164982138

IUPACethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@@H]5CC[C@H]4C5)C3)CC2)cc1
InChIInChI=1S/C34H44ClN3O2/c1-3-40-33(39)27-7-12-30(13-8-27)37-18-16-36(17-19-37)23-28-21-34(2,24-38-22-25-4-11-31(38)20-25)15-14-32(28)26-5-9-29(35)10-6-26/h5-10,12-13,25,31H,3-4,11,14-24H2,1-2H3/t25-,31+,34?/m1/s1
InChIKeyXVJGNPZNZIPXHH-LBJXIMIFSA-N
MW562.20 g/mol
LogP6.77
Rot. Bonds8

About ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 164982138) has the molecular formula C34H44ClN3O2 and a molecular weight of 562.20 g/mol. Its IUPAC name is ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID164982138
Molecular FormulaC34H44ClN3O2
Molecular Weight562.20 g/mol
Exact Mass561.31
IUPAC Nameethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@@H]5CC[C@H]4C5)C3)CC2)cc1
InChIInChI=1S/C34H44ClN3O2/c1-3-40-33(39)27-7-12-30(13-8-27)37-18-16-36(17-19-37)23-28-21-34(2,24-38-22-25-4-11-31(38)20-25)15-14-32(28)26-5-9-29(35)10-6-26/h5-10,12-13,25,31H,3-4,11,14-24H2,1-2H3/t25-,31+,34?/m1/s1
InChIKeyXVJGNPZNZIPXHH-LBJXIMIFSA-N
XLogP6.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162372942
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 175892841
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25139193
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201
ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 70672819
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 174010538
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162390775

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 164982138) is ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4C[C@@H]5CC[C@H]4C5)C3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is XVJGNPZNZIPXHH-LBJXIMIFSA-N. The full InChI is InChI=1S/C34H44ClN3O2/c1-3-40-33(39)27-7-12-30(13-8-27)37-18-16-36(17-19-37)23-28-21-34(2,24-38-22-25-4-11-31(38)20-25)15-14-32(28)26-5-9-29(35)10-6-26/h5-10,12-13,25,31H,3-4,11,14-24H2,1-2H3/t25-,31+,34?/m1/s1.
What are the key properties of ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 562.20 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 164982138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).