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

C27H38N2O3 — CID 11683599

IUPAC2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4CCO)ccc32)cc1
InChIInChI=1S/C27H38N2O3/c1-28-19-22-18-25(32-17-5-15-29-14-4-3-6-23(29)13-16-30)11-12-26(22)27(20-28)21-7-9-24(31-2)10-8-21/h7-12,18,23,27,30H,3-6,13-17,19-20H2,1-2H3
InChIKeyXGUKRPHPWGVVPD-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.28
Rot. Bonds9

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

2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol (PubChem CID 11683599) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol
PubChem CID11683599
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4CCO)ccc32)cc1
InChIInChI=1S/C27H38N2O3/c1-28-19-22-18-25(32-17-5-15-29-14-4-3-6-23(29)13-16-30)11-12-26(22)27(20-28)21-7-9-24(31-2)10-8-21/h7-12,18,23,27,30H,3-6,13-17,19-20H2,1-2H3
InChIKeyXGUKRPHPWGVVPD-UHFFFAOYSA-N
XLogP4.28
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 11669833
8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 11597632
1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
CID 57447785
N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
CID 11567790
3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66898017
2-[1-[3-(4-chlorophenoxy)propyl]piperidin-2-yl]ethanol
CID 60690500
4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
CID 143247921
3-[1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 62467287
7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
CID 70807228
2-methyl-7-(3-piperidin-1-ylpropoxy)-4-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 11710352
2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 57447788
4-ethyl-2-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]morpholine
CID 58696203

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol (CID 11683599) is 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4CCO)ccc32)cc1.
What is the InChIKey of 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol?
The InChIKey is XGUKRPHPWGVVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-28-19-22-18-25(32-17-5-15-29-14-4-3-6-23(29)13-16-30)11-12-26(22)27(20-28)21-7-9-24(31-2)10-8-21/h7-12,18,23,27,30H,3-6,13-17,19-20H2,1-2H3.
What are the key properties of 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol?
2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol has a molecular weight of 438.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol is sourced from PubChem (CID 11683599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).