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

C28H33N3O2 — CID 11201600

IUPAC2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C28H33N3O2/c1-20(2)29-14-16-30(17-15-29)23-8-6-21(7-9-23)28-27-11-10-26(33)18-22(27)12-13-31(28)24-4-3-5-25(32)19-24/h3-11,18-20,28,32-33H,12-17H2,1-2H3
InChIKeyYLNWZYQQSWHFOP-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.78
Rot. Bonds4

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

2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11201600) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11201600
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIInChI=1S/C28H33N3O2/c1-20(2)29-14-16-30(17-15-29)23-8-6-21(7-9-23)28-27-11-10-26(33)18-22(27)12-13-31(28)24-4-3-5-25(32)19-24/h3-11,18-20,28,32-33H,12-17H2,1-2H3
InChIKeyYLNWZYQQSWHFOP-UHFFFAOYSA-N
XLogP4.78
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 11201600) is 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is YLNWZYQQSWHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-20(2)29-14-16-30(17-15-29)23-8-6-21(7-9-23)28-27-11-10-26(33)18-22(27)12-13-31(28)24-4-3-5-25(32)19-24/h3-11,18-20,28,32-33H,12-17H2,1-2H3.
What are the key properties of 2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(3-hydroxyphenyl)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 443.59 g/mol, XLogP of 4.78, 4 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-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).