2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone

C34H38Br2ClN3O — CID 10146728

About 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone

2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone (PubChem CID 10146728) has the molecular formula C34H38Br2ClN3O and a molecular weight of 699.96 g/mol. Its IUPAC name is 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 10146728
• Molecular Formula: C34H38Br2ClN3O
• Molecular Weight: 699.96 g/mol
• Exact Mass: 697.11
• IUPAC Name: 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(CC1CCC(NCc2ccccc2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C34H38Br2ClN3O/c35-27-17-26-9-8-25-18-28(37)19-30(36)32(25)33(34(26)39-21-27)24-12-14-40(15-13-24)31(41)16-22-6-10-29(11-7-22)38-20-23-4-2-1-3-5-23/h1-5,17-19,21-22,24,29,33,38H,6-16,20H2/t22?,29?,33-/m1/s1
• InChIKey: MHMTZQKHFMQEBD-HYYKEQEVSA-N
• XLogP: 8.47
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.96
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone (CID 10146728) is 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone is O=C(CC1CCC(NCc2ccccc2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

The InChIKey is MHMTZQKHFMQEBD-HYYKEQEVSA-N. The full InChI is InChI=1S/C34H38Br2ClN3O/c35-27-17-26-9-8-25-18-28(37)19-30(36)32(25)33(34(26)39-21-27)24-12-14-40(15-13-24)31(41)16-22-6-10-29(11-7-22)38-20-23-4-2-1-3-5-23/h1-5,17-19,21-22,24,29,33,38H,6-16,20H2/t22?,29?,33-/m1/s1.

What are the key properties of 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone?

2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone has a molecular weight of 699.96 g/mol, XLogP of 8.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(benzylamino)cyclohexyl]-1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10146728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).