3-amino-1-[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-sulfanylpropan-1-one

C25H32BrClN4OS — CID 20644553

About 3-amino-1-[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-sulfanylpropan-1-one

3-amino-1-[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-sulfanylpropan-1-one (PubChem CID 20644553) has the molecular formula C25H32BrClN4OS and a molecular weight of 551.98 g/mol. Its IUPAC name is 3-amino-1-[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-sulfanylpropan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[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-sulfanylpropan-1-one
• PubChem CID: 20644553
• Molecular Formula: C25H32BrClN4OS
• Molecular Weight: 551.98 g/mol
• Exact Mass: 550.12
• IUPAC Name: 3-amino-1-[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-sulfanylpropan-1-one
• SMILES: CCCCC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)C(S)CN
• InChI: InChI=1S/C25H32BrClN4OS/c1-2-3-4-20-15-30(9-10-31(20)25(32)22(33)13-28)24-21-8-7-19(27)12-16(21)5-6-17-11-18(26)14-29-23(17)24/h7-8,11-12,14,20,22,24,33H,2-6,9-10,13,15,28H2,1H3
• InChIKey: DNMWPFGCQYNGET-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[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-sulfanylpropan-1-one?

The IUPAC name of 3-amino-1-[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-sulfanylpropan-1-one (CID 20644553) is 3-amino-1-[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-sulfanylpropan-1-one.

What is the SMILES notation for 3-amino-1-[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-sulfanylpropan-1-one?

The canonical SMILES for 3-amino-1-[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-sulfanylpropan-1-one is CCCCC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)C(S)CN.

What is the InChIKey of 3-amino-1-[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-sulfanylpropan-1-one?

The InChIKey is DNMWPFGCQYNGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrClN4OS/c1-2-3-4-20-15-30(9-10-31(20)25(32)22(33)13-28)24-21-8-7-19(27)12-16(21)5-6-17-11-18(26)14-29-23(17)24/h7-8,11-12,14,20,22,24,33H,2-6,9-10,13,15,28H2,1H3.

What are the key properties of 3-amino-1-[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-sulfanylpropan-1-one?

3-amino-1-[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-sulfanylpropan-1-one has a molecular weight of 551.98 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[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-sulfanylpropan-1-one is sourced from PubChem (CID 20644553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).