[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

C63H76Br2Cl2N12O4 — CID 159288203

About [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 159288203) has the molecular formula C63H76Br2Cl2N12O4 and a molecular weight of 1296.09 g/mol. Its IUPAC name is [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 159288203
• Molecular Formula: C63H76Br2Cl2N12O4
• Molecular Weight: 1296.09 g/mol
• Exact Mass: 1292.39
• IUPAC Name: [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N1CCCCC1CCn1ccnc1.O=C(C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C34H42BrClN6O3.C29H34BrClN6O/c1-34(2,3)45-33(44)42-17-16-40(21-29(42)32(43)41-13-5-4-6-27(41)11-14-39-15-12-37-22-39)31-28-10-9-26(36)19-23(28)7-8-24-18-25(35)20-38-30(24)31;30-22-15-21-5-4-20-16-23(31)6-7-25(20)28(27(21)34-17-22)36-14-10-33-26(18-36)29(38)37-11-2-1-3-24(37)8-12-35-13-9-32-19-35/h9-10,12,15,18-20,22,27,29,31H,4-8,11,13-14,16-17,21H2,1-3H3;6-7,9,13,15-17,19,24,26,28,33H,1-5,8,10-12,14,18H2
• InChIKey: KZTVZNKHDZSAJF-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 150.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.09
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (CID 159288203) is [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N1CCCCC1CCn1ccnc1.O=C(C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N1CCCCC1CCn1ccnc1.

What is the InChIKey of [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is KZTVZNKHDZSAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrClN6O3.C29H34BrClN6O/c1-34(2,3)45-33(44)42-17-16-40(21-29(42)32(43)41-13-5-4-6-27(41)11-14-39-15-12-37-22-39)31-28-10-9-26(36)19-23(28)7-8-24-18-25(35)20-38-30(24)31;30-22-15-21-5-4-20-16-23(31)6-7-25(20)28(27(21)34-17-22)36-14-10-33-26(18-36)29(38)37-11-2-1-3-24(37)8-12-35-13-9-32-19-35/h9-10,12,15,18-20,22,27,29,31H,4-8,11,13-14,16-17,21H2,1-3H3;6-7,9,13,15-17,19,24,26,28,33H,1-5,8,10-12,14,18H2.

What are the key properties of [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 1296.09 g/mol, XLogP of 10.90, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-2-yl]-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone;tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 159288203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).