(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile

C21H18N2O3 — CID 14511072

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc3ccccc3c2=O)[C@@H]1O
InChIInChI=1S/C21H18N2O3/c1-21(2)19(24)18(16-11-13(12-22)7-8-17(16)26-21)23-10-9-14-5-3-4-6-15(14)20(23)25/h3-11,18-19,24H,1-2H3/t18-,19+/m1/s1
InChIKeyCTQWNLIUZDHQDD-MOPGFXCFSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds1

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14511072) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID14511072
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc3ccccc3c2=O)[C@@H]1O
InChIInChI=1S/C21H18N2O3/c1-21(2)19(24)18(16-11-13(12-22)7-8-17(16)26-21)23-10-9-14-5-3-4-6-15(14)20(23)25/h3-11,18-19,24H,1-2H3/t18-,19+/m1/s1
InChIKeyCTQWNLIUZDHQDD-MOPGFXCFSA-N
XLogP2.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile (CID 14511072) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc3ccccc3c2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is CTQWNLIUZDHQDD-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-21(2)19(24)18(16-11-13(12-22)7-8-17(16)26-21)23-10-9-14-5-3-4-6-15(14)20(23)25/h3-11,18-19,24H,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14511072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).