benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C167H210N18O16 — CID 157261992

About benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 157261992) has the molecular formula C167H210N18O16 and a molecular weight of 2725.63 g/mol. Its IUPAC name is benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• PubChem CID: 157261992
• Molecular Formula: C167H210N18O16
• Molecular Weight: 2725.63 g/mol
• Exact Mass: 2723.62
• IUPAC Name: benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
• SMILES: C=C(C)CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCCOC(=O)CCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCOC(=O)CCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CCN(C4CCCC4)CC3)ccc12.O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CCN(C4CCCCC4)CC3)ccc12
• InChI: InChI=1S/C29H37N3O4.C29H37N3O2.C28H35N3O4.C28H35N3O2.C27H33N3O2.C26H33N3O2/c1-2-18-35-28(33)11-12-30-14-16-31(17-15-30)24-8-9-25-23-10-13-32(27(19-23)26(25)20-24)29(34)36-21-22-6-4-3-5-7-22;33-29(34-21-22-7-3-1-4-8-22)32-14-13-23-19-28(32)27-20-25(11-12-26(23)27)31-17-15-30(16-18-31)24-9-5-2-6-10-24;1-2-34-27(32)11-12-29-14-16-30(17-15-29)23-8-9-24-22-10-13-31(26(18-22)25(24)19-23)28(33)35-20-21-6-4-3-5-7-21;32-28(33-20-21-6-2-1-3-7-21)31-13-12-22-18-27(31)26-19-24(10-11-25(22)26)30-16-14-29(15-17-30)23-8-4-5-9-23;1-20(2)18-28-12-14-29(15-13-28)23-8-9-24-22-10-11-30(26(16-22)25(24)17-23)27(31)32-19-21-6-4-3-5-7-21;1-2-11-27-13-15-28(16-14-27)22-8-9-23-21-10-12-29(25(17-21)24(23)18-22)26(30)31-19-20-6-4-3-5-7-20/h3-9,20,23,27H,2,10-19,21H2,1H3;1,3-4,7-8,11-12,20,23-24,28H,2,5-6,9-10,13-19,21H2;3-9,19,22,26H,2,10-18,20H2,1H3;1-3,6-7,10-11,19,22-23,27H,4-5,8-9,12-18,20H2;3-9,17,22,26H,1,10-16,18-19H2,2H3;3-9,18,21,25H,2,10-17,19H2,1H3
• InChIKey: AXOKQRXTSMHDQJ-UHFFFAOYSA-N
• XLogP: 29.83
• TPSA: 268.72 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.63
LogP ≤ 5	29.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 157261992) is benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is C=C(C)CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCCOC(=O)CCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.CCOC(=O)CCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CCN(C4CCCC4)CC3)ccc12.O=C(OCc1ccccc1)N1CCC2CC1c1cc(N3CCN(C4CCCCC4)CC3)ccc12.

What is the InChIKey of benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is AXOKQRXTSMHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4.C29H37N3O2.C28H35N3O4.C28H35N3O2.C27H33N3O2.C26H33N3O2/c1-2-18-35-28(33)11-12-30-14-16-31(17-15-30)24-8-9-25-23-10-13-32(27(19-23)26(25)20-24)29(34)36-21-22-6-4-3-5-7-22;33-29(34-21-22-7-3-1-4-8-22)32-14-13-23-19-28(32)27-20-25(11-12-26(23)27)31-17-15-30(16-18-31)24-9-5-2-6-10-24;1-2-34-27(32)11-12-29-14-16-30(17-15-29)23-8-9-24-22-10-13-31(26(18-22)25(24)19-23)28(33)35-20-21-6-4-3-5-7-21;32-28(33-20-21-6-2-1-3-7-21)31-13-12-22-18-27(31)26-19-24(10-11-25(22)26)30-16-14-29(15-17-30)23-8-4-5-9-23;1-20(2)18-28-12-14-29(15-13-28)23-8-9-24-22-10-11-30(26(16-22)25(24)17-23)27(31)32-19-21-6-4-3-5-7-21;1-2-11-27-13-15-28(16-14-27)22-8-9-23-21-10-12-29(25(17-21)24(23)18-22)26(30)31-19-20-6-4-3-5-7-20/h3-9,20,23,27H,2,10-19,21H2,1H3;1,3-4,7-8,11-12,20,23-24,28H,2,5-6,9-10,13-19,21H2;3-9,19,22,26H,2,10-18,20H2,1H3;1-3,6-7,10-11,19,22-23,27H,4-5,8-9,12-18,20H2;3-9,17,22,26H,1,10-16,18-19H2,2H3;3-9,18,21,25H,2,10-17,19H2,1H3.

What are the key properties of benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 2725.63 g/mol, XLogP of 29.83, 33 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 157261992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).