1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate

C68H88Br2Cl2N12O9 — CID 159887455

About 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate

1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate (PubChem CID 159887455) has the molecular formula C68H88Br2Cl2N12O9 and a molecular weight of 1448.24 g/mol. Its IUPAC name is 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate
• PubChem CID: 159887455
• Molecular Formula: C68H88Br2Cl2N12O9
• Molecular Weight: 1448.24 g/mol
• Exact Mass: 1444.45
• IUPAC Name: 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CCOC(=O)[C@H]1CNCCN1C(=O)CC1CCN(C(N)=O)CC1.O=C1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C34H44BrClN6O4.C19H18BrClN2O.C15H26N4O4/c1-2-46-33(44)29-21-41(15-16-42(29)30(43)17-22-7-11-40(12-8-22)34(37)45)27-9-13-39(14-10-27)32-28-6-5-26(36)19-23(28)3-4-24-18-25(35)20-38-31(24)32;20-14-9-13-2-1-12-10-15(21)3-4-17(12)19(18(13)22-11-14)23-7-5-16(24)6-8-23;1-2-23-14(21)12-10-17-5-8-19(12)13(20)9-11-3-6-18(7-4-11)15(16)22/h5-6,18-20,22,27,29,32H,2-4,7-17,21H2,1H3,(H2,37,45);3-4,9-11,19H,1-2,5-8H2;11-12,17H,2-10H2,1H3,(H2,16,22)/t29-,32?;;12-/m1.1/s1
• InChIKey: NUHUIIZFFICABF-QOLCRENUSA-N
• XLogP: 8.29
• TPSA: 250.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.24
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate?

The IUPAC name of 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate (CID 159887455) is 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate.

What is the SMILES notation for 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate?

The canonical SMILES for 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate is CCOC(=O)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1.CCOC(=O)[C@H]1CNCCN1C(=O)CC1CCN(C(N)=O)CC1.O=C1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate?

The InChIKey is NUHUIIZFFICABF-QOLCRENUSA-N. The full InChI is InChI=1S/C34H44BrClN6O4.C19H18BrClN2O.C15H26N4O4/c1-2-46-33(44)29-21-41(15-16-42(29)30(43)17-22-7-11-40(12-8-22)34(37)45)27-9-13-39(14-10-27)32-28-6-5-26(36)19-23(28)3-4-24-18-25(35)20-38-31(24)32;20-14-9-13-2-1-12-10-15(21)3-4-17(12)19(18(13)22-11-14)23-7-5-16(24)6-8-23;1-2-23-14(21)12-10-17-5-8-19(12)13(20)9-11-3-6-18(7-4-11)15(16)22/h5-6,18-20,22,27,29,32H,2-4,7-17,21H2,1H3,(H2,37,45);3-4,9-11,19H,1-2,5-8H2;11-12,17H,2-10H2,1H3,(H2,16,22)/t29-,32?;;12-/m1.1/s1.

What are the key properties of 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate?

1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate has a molecular weight of 1448.24 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-one;ethyl (2R)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate is sourced from PubChem (CID 159887455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).