(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one

C22H25NO2 — CID 10042596

IUPAC(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2[C@@H](CO)[C@H](c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C22H25NO2/c24-15-20-18-13-7-8-14-19(18)22(25)23(17-11-5-2-6-12-17)21(20)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20-21,24H,2,5-6,11-12,15H2/t20-,21+/m1/s1
InChIKeySGIPDGXPQAFAOK-RTWAWAEBSA-N
MW335.45 g/mol
LogP4.29
Rot. Bonds3

About (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one

(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 10042596) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
PubChem CID10042596
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2[C@@H](CO)[C@H](c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C22H25NO2/c24-15-20-18-13-7-8-14-19(18)22(25)23(17-11-5-2-6-12-17)21(20)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20-21,24H,2,5-6,11-12,15H2/t20-,21+/m1/s1
InChIKeySGIPDGXPQAFAOK-RTWAWAEBSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one (CID 10042596) is (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2[C@@H](CO)[C@H](c2ccccc2)N1C1CCCCC1.
What is the InChIKey of (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SGIPDGXPQAFAOK-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25NO2/c24-15-20-18-13-7-8-14-19(18)22(25)23(17-11-5-2-6-12-17)21(20)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20-21,24H,2,5-6,11-12,15H2/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one?
(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10042596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).