1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol

C25H34N2O3 — CID 11661512

IUPAC1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
InChIInChI=1S/C25H34N2O3/c1-26-17-20-16-23(30-15-3-12-27-13-10-21(28)11-14-27)8-9-24(20)25(18-26)19-4-6-22(29-2)7-5-19/h4-9,16,21,25,28H,3,10-15,17-18H2,1-2H3
InChIKeyCPILYYRWNUVSHU-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.50
Rot. Bonds7

About 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol

1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol (PubChem CID 11661512) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol
PubChem CID11661512
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
InChIInChI=1S/C25H34N2O3/c1-26-17-20-16-23(30-15-3-12-27-13-10-21(28)11-14-27)8-9-24(20)25(18-26)19-4-6-22(29-2)7-5-19/h4-9,16,21,25,28H,3,10-15,17-18H2,1-2H3
InChIKeyCPILYYRWNUVSHU-UHFFFAOYSA-N
XLogP3.50
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol (CID 11661512) is 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1.
What is the InChIKey of 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol?
The InChIKey is CPILYYRWNUVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-26-17-20-16-23(30-15-3-12-27-13-10-21(28)11-14-27)8-9-24(20)25(18-26)19-4-6-22(29-2)7-5-19/h4-9,16,21,25,28H,3,10-15,17-18H2,1-2H3.
What are the key properties of 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol?
1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol has a molecular weight of 410.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-ol is sourced from PubChem (CID 11661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).