2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C29H35N3O2 — CID 11385564

About 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11385564) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 11385564
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
• InChI: InChI=1S/C29H35N3O2/c1-21(2)20-30-14-16-31(17-15-30)24-8-6-22(7-9-24)29-28-11-10-27(34)18-23(28)12-13-32(29)25-4-3-5-26(33)19-25/h3-11,18-19,21,29,33-34H,12-17,20H2,1-2H3
• InChIKey: KOYKOWFMIFLPJS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 50.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 11385564) is 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1.

What is the InChIKey of 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is KOYKOWFMIFLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21(2)20-30-14-16-31(17-15-30)24-8-6-22(7-9-24)29-28-11-10-27(34)18-23(28)12-13-32(29)25-4-3-5-26(33)19-25/h3-11,18-19,21,29,33-34H,12-17,20H2,1-2H3.

What are the key properties of 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?

2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 457.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxyphenyl)-1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11385564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).