1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone

C33H45BrClN5O — CID 58635518

About 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone

1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 58635518) has the molecular formula C33H45BrClN5O and a molecular weight of 643.11 g/mol. Its IUPAC name is 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone
• PubChem CID: 58635518
• Molecular Formula: C33H45BrClN5O
• Molecular Weight: 643.11 g/mol
• Exact Mass: 641.25
• IUPAC Name: 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone
• SMILES: CC(C)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCNCC1
• InChI: InChI=1S/C33H45BrClN5O/c1-22(2)30-21-39(15-16-40(30)31(41)17-23-7-11-36-12-8-23)28-9-13-38(14-10-28)33-29-6-5-27(35)19-24(29)3-4-25-18-26(34)20-37-32(25)33/h5-6,18-20,22-23,28,30,33,36H,3-4,7-17,21H2,1-2H3/t30-,33?/m1/s1
• InChIKey: BXUJZEGZQKKIRG-UEACTRMWSA-N
• XLogP: 5.71
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.11
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The IUPAC name of 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone (CID 58635518) is 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone.

What is the SMILES notation for 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The canonical SMILES for 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone is CC(C)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCNCC1.

What is the InChIKey of 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The InChIKey is BXUJZEGZQKKIRG-UEACTRMWSA-N. The full InChI is InChI=1S/C33H45BrClN5O/c1-22(2)30-21-39(15-16-40(30)31(41)17-23-7-11-36-12-8-23)28-9-13-38(14-10-28)33-29-6-5-27(35)19-24(29)3-4-25-18-26(34)20-37-32(25)33/h5-6,18-20,22-23,28,30,33,36H,3-4,7-17,21H2,1-2H3/t30-,33?/m1/s1.

What are the key properties of 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone?

1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 643.11 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-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]-2-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 58635518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).