1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

C22H35NO2 — CID 4678342

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C22H35NO2/c1-16(2)21-9-8-17(3)12-22(21)25-15-20(24)14-23-11-10-18-6-4-5-7-19(18)13-23/h4-7,16-17,20-22,24H,8-15H2,1-3H3
InChIKeyOTTUUPAQKHWADJ-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.88
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (PubChem CID 4678342) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
PubChem CID4678342
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C22H35NO2/c1-16(2)21-9-8-17(3)12-22(21)25-15-20(24)14-23-11-10-18-6-4-5-7-19(18)13-23/h4-7,16-17,20-22,24H,8-15H2,1-3H3
InChIKeyOTTUUPAQKHWADJ-UHFFFAOYSA-N
XLogP3.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (CID 4678342) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is CC1CCC(C(C)C)C(OCC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The InChIKey is OTTUUPAQKHWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-16(2)21-9-8-17(3)12-22(21)25-15-20(24)14-23-11-10-18-6-4-5-7-19(18)13-23/h4-7,16-17,20-22,24H,8-15H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol has a molecular weight of 345.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 4678342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).