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

C25H34N2O3 — CID 57447785

IUPAC1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCC(O)CN4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H34N2O3/c1-26-15-20-14-23(30-18-21(28)16-27-12-4-3-5-13-27)10-11-24(20)25(17-26)19-6-8-22(29-2)9-7-19/h6-11,14,21,25,28H,3-5,12-13,15-18H2,1-2H3
InChIKeyYYNIKOAKEXNXQA-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.50
Rot. Bonds7

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

1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 57447785) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID57447785
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(C2CN(C)Cc3cc(OCC(O)CN4CCCCC4)ccc32)cc1
InChIInChI=1S/C25H34N2O3/c1-26-15-20-14-23(30-18-21(28)16-27-12-4-3-5-13-27)10-11-24(20)25(17-26)19-6-8-22(29-2)9-7-19/h6-11,14,21,25,28H,3-5,12-13,15-18H2,1-2H3
InChIKeyYYNIKOAKEXNXQA-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

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

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Related Compounds

1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
4-ethyl-2-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]morpholine
CID 58696203
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-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
CID 70807228
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
2-methyl-7-(3-piperidin-1-ylpropoxy)-4-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 11710352
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol (CID 57447785) is 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(C2CN(C)Cc3cc(OCC(O)CN4CCCCC4)ccc32)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is YYNIKOAKEXNXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-26-15-20-14-23(30-18-21(28)16-27-12-4-3-5-13-27)10-11-24(20)25(17-26)19-6-8-22(29-2)9-7-19/h6-11,14,21,25,28H,3-5,12-13,15-18H2,1-2H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol?
1-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-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-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 57447785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).