(7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride

C27H42Cl3N3O — CID 24755407

About (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride

(7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride (PubChem CID 24755407) has the molecular formula C27H42Cl3N3O and a molecular weight of 531.01 g/mol. Its IUPAC name is (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride.

Molecular Properties

• Compound Name: (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride
• PubChem CID: 24755407
• Molecular Formula: C27H42Cl3N3O
• Molecular Weight: 531.01 g/mol
• Exact Mass: 529.24
• IUPAC Name: (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride
• SMILES: CCCN(CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1.Cl.Cl.Cl
• InChI: InChI=1S/C27H39N3O.3ClH/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25;;;/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3;3*1H/t26-;;;/m0.../s1
• InChIKey: WECZAEWYYMCXBC-DOTPTTDOSA-N
• XLogP: 5.83
• TPSA: 29.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride?

The IUPAC name of (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride (CID 24755407) is (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride.

What is the SMILES notation for (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride?

The canonical SMILES for (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride is CCCN(CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1.Cl.Cl.Cl.

What is the InChIKey of (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride?

The InChIKey is WECZAEWYYMCXBC-DOTPTTDOSA-N. The full InChI is InChI=1S/C27H39N3O.3ClH/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25;;;/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3;3*1H/t26-;;;/m0.../s1.

What are the key properties of (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride?

(7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride has a molecular weight of 531.01 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[4-(4-phenylpiperazin-1-yl)butyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol;trihydrochloride is sourced from PubChem (CID 24755407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).