(2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C38H36Br4Cl2N4 — CID 152861318

About (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

(2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 152861318) has the molecular formula C38H36Br4Cl2N4 and a molecular weight of 939.26 g/mol. Its IUPAC name is (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 152861318
• Molecular Formula: C38H36Br4Cl2N4
• Molecular Weight: 939.26 g/mol
• Exact Mass: 933.91
• IUPAC Name: (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: Clc1cc(Br)c2c(c1)CC(N1CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC1)c1cc(Br)cnc1[C@H]2C1CCNCC1
• InChI: InChI=1S/C38H36Br4Cl2N4/c39-25-11-23-2-1-22-12-27(43)16-30(41)33(22)35(37(23)46-18-25)21-5-9-48(10-6-21)32-14-24-13-28(44)17-31(42)34(24)36(20-3-7-45-8-4-20)38-29(32)15-26(40)19-47-38/h11-13,15-21,32,35-36,45H,1-10,14H2/t32?,35-,36+/m1/s1
• InChIKey: TXOZNQCWZLSRFD-HIYGAUQBSA-N
• XLogP: 11.20
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.26
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 152861318) is (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1cc(Br)c2c(c1)CC(N1CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC1)c1cc(Br)cnc1[C@H]2C1CCNCC1.

What is the InChIKey of (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is TXOZNQCWZLSRFD-HIYGAUQBSA-N. The full InChI is InChI=1S/C38H36Br4Cl2N4/c39-25-11-23-2-1-22-12-27(43)16-30(41)33(22)35(37(23)46-18-25)21-5-9-48(10-6-21)32-14-24-13-28(44)17-31(42)34(24)36(20-3-7-45-8-4-20)38-29(32)15-26(40)19-47-38/h11-13,15-21,32,35-36,45H,1-10,14H2/t32?,35-,36+/m1/s1.

What are the key properties of (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

(2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 939.26 g/mol, XLogP of 11.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6,15-dibromo-13-chloro-9-[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]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 152861318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).