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

C29H38BrClN4O — CID 59952580

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

1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 59952580) has the molecular formula C29H38BrClN4O and a molecular weight of 574.01 g/mol. Its IUPAC name is 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
• PubChem CID: 59952580
• Molecular Formula: C29H38BrClN4O
• Molecular Weight: 574.01 g/mol
• Exact Mass: 572.19
• IUPAC Name: 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
• SMILES: CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCNCC1
• InChI: InChI=1S/C29H38BrClN4O/c1-2-3-4-25-19-34(13-14-35(25)27(36)15-20-9-11-32-12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-33-28(22)29/h7-8,16-18,20,25,29,32H,2-6,9-15,19H2,1H3/t25-,29?/m0/s1
• InChIKey: XPUMWEYWBKCPNX-GMMLNUAGSA-N
• XLogP: 5.78
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (CID 59952580) is 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.

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

The canonical SMILES for 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCNCC1.

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

The InChIKey is XPUMWEYWBKCPNX-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H38BrClN4O/c1-2-3-4-25-19-34(13-14-35(25)27(36)15-20-9-11-32-12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-33-28(22)29/h7-8,16-18,20,25,29,32H,2-6,9-15,19H2,1H3/t25-,29?/m0/s1.

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

1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 574.01 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-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-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 59952580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).