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

C22H29NO3 — CID 66898017

IUPAC3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2CN(C(C)C)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C22H29NO3/c1-16(2)23-14-18-13-20(26-12-4-11-24)9-10-21(18)22(15-23)17-5-7-19(25-3)8-6-17/h5-10,13,16,22,24H,4,11-12,14-15H2,1-3H3
InChIKeyJYTARDFHJXIAIX-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.81
Rot. Bonds7

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

3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol (PubChem CID 66898017) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
PubChem CID66898017
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2CN(C(C)C)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C22H29NO3/c1-16(2)23-14-18-13-20(26-12-4-11-24)9-10-21(18)22(15-23)17-5-7-19(25-3)8-6-17/h5-10,13,16,22,24H,4,11-12,14-15H2,1-3H3
InChIKeyJYTARDFHJXIAIX-UHFFFAOYSA-N
XLogP3.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-2-yl]ethanol
CID 11683599
N-ethyl-N-(2-methoxyethyl)-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
CID 11567790
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
2-benzyl-7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 57447788
1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
CID 57447785
4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
CID 11669833
4-[7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenethiol
CID 143247921
4-ethyl-2-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]morpholine
CID 58696203
ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine
CID 143247937
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
CID 66885554
7-(3-fluoro-1-piperidin-4-ylpropoxy)-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 66884230

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol (CID 66898017) is 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol is COc1ccc(C2CN(C(C)C)Cc3cc(OCCCO)ccc32)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The InChIKey is JYTARDFHJXIAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-16(2)23-14-18-13-20(26-12-4-11-24)9-10-21(18)22(15-23)17-5-7-19(25-3)8-6-17/h5-10,13,16,22,24H,4,11-12,14-15H2,1-3H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol?
3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol has a molecular weight of 355.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol is sourced from PubChem (CID 66898017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).