12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C116H140BrCl7N12O4 — CID 161242282

About 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 161242282) has the molecular formula C116H140BrCl7N12O4 and a molecular weight of 2094.55 g/mol. Its IUPAC name is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• PubChem CID: 161242282
• Molecular Formula: C116H140BrCl7N12O4
• Molecular Weight: 2094.55 g/mol
• Exact Mass: 2088.81
• IUPAC Name: 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• SMILES: CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CCCc3ccc(Cl)cc3-4)C1C2.CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Br)ccc3-4)C1C2.CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Cl)ccc3-4)C1C2.Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2cc(Cl)ccc2CCC3)cc1
• InChI: InChI=1S/C31H36ClN3O.C29H30Cl3N3O.C28H37BrClN3O.C28H37Cl2N3O/c1-19-7-9-20(10-8-19)18-35-29-25(6-4-5-21-12-14-24(32)16-26(21)29)28(34-35)30(36)33-17-22-11-13-23-15-27(22)31(23,2)3;1-29(2)18-8-6-17(23(29)12-18)15-33-28(36)26-21-5-3-4-16-7-9-19(30)13-22(16)27(21)35(34-26)25-11-10-20(31)14-24(25)32;1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(29)11-12-22(18)26(23)33(32-25)14-5-3-4-13-30;1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(30)11-12-22(18)26(23)33(32-25)14-5-3-4-13-29/h7-10,12,14,16,22-23,27H,4-6,11,13,15,17-18H2,1-3H3,(H,33,36);7,9-11,13-14,17-18,23H,3-6,8,12,15H2,1-2H3,(H,33,36);2*11-12,15,19-20,24H,3-10,13-14,16-17H2,1-2H3,(H,31,34)
• InChIKey: VAEFONGAEIGHDE-UHFFFAOYSA-N
• XLogP: 28.56
• TPSA: 187.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2094.55
LogP ≤ 5	28.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 161242282) is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

What is the SMILES notation for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The canonical SMILES for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CCCc3ccc(Cl)cc3-4)C1C2.CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Br)ccc3-4)C1C2.CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Cl)ccc3-4)C1C2.Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2cc(Cl)ccc2CCC3)cc1.

What is the InChIKey of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The InChIKey is VAEFONGAEIGHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O.C29H30Cl3N3O.C28H37BrClN3O.C28H37Cl2N3O/c1-19-7-9-20(10-8-19)18-35-29-25(6-4-5-21-12-14-24(32)16-26(21)29)28(34-35)30(36)33-17-22-11-13-23-15-27(22)31(23,2)3;1-29(2)18-8-6-17(23(29)12-18)15-33-28(36)26-21-5-3-4-16-7-9-19(30)13-22(16)27(21)35(34-26)25-11-10-20(31)14-24(25)32;1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(29)11-12-22(18)26(23)33(32-25)14-5-3-4-13-30;1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(30)11-12-22(18)26(23)33(32-25)14-5-3-4-13-29/h7-10,12,14,16,22-23,27H,4-6,11,13,15,17-18H2,1-3H3,(H,33,36);7,9-11,13-14,17-18,23H,3-6,8,12,15H2,1-2H3,(H,33,36);2*11-12,15,19-20,24H,3-10,13-14,16-17H2,1-2H3,(H,31,34).

What are the key properties of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 2094.55 g/mol, XLogP of 28.56, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;12-chloro-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide;13-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-[(4-methylphenyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 161242282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).