1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C36H52N2O4 — CID 123285897

IUPAC1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC1CC(c2ccc3c(c2)CN(CC(O)COC2CCCCC2)CC3)CC1OCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C36H52N2O4/c1-26-17-31(19-36(26)42-25-34(40)23-37-15-13-27-7-5-6-8-30(27)20-37)29-12-11-28-14-16-38(21-32(28)18-29)22-33(39)24-41-35-9-3-2-4-10-35/h5-8,11-12,18,26,31,33-36,39-40H,2-4,9-10,13-17,19-25H2,1H3
InChIKeyPNXHQQAAPCMAOZ-UHFFFAOYSA-N
MW576.82 g/mol
LogP5.07
Rot. Bonds11

About 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 123285897) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID123285897
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC1CC(c2ccc3c(c2)CN(CC(O)COC2CCCCC2)CC3)CC1OCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C36H52N2O4/c1-26-17-31(19-36(26)42-25-34(40)23-37-15-13-27-7-5-6-8-30(27)20-37)29-12-11-28-14-16-38(21-32(28)18-29)22-33(39)24-41-35-9-3-2-4-10-35/h5-8,11-12,18,26,31,33-36,39-40H,2-4,9-10,13-17,19-25H2,1H3
InChIKeyPNXHQQAAPCMAOZ-UHFFFAOYSA-N
XLogP5.07
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 2134592
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182491
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
(2R)-1-cyclohexyloxy-3-[4-[(2R)-3-cyclohexyloxy-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 1120303
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 18593474
1-cyclohexyloxy-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 44782571
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 123285897) is 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CC1CC(c2ccc3c(c2)CN(CC(O)COC2CCCCC2)CC3)CC1OCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is PNXHQQAAPCMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-26-17-31(19-36(26)42-25-34(40)23-37-15-13-27-7-5-6-8-30(27)20-37)29-12-11-28-14-16-38(21-32(28)18-29)22-33(39)24-41-35-9-3-2-4-10-35/h5-8,11-12,18,26,31,33-36,39-40H,2-4,9-10,13-17,19-25H2,1H3.
What are the key properties of 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 576.82 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 123285897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).