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

C21H21N3O3 — CID 10021604

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccccc3)C2=O)[C@@H]1O
InChIInChI=1S/C21H21N3O3/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)27-21)24-11-10-23(20(24)26)15-6-4-3-5-7-15/h3-9,12,18-19,25H,10-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyJZQPBYVUHJJROZ-MOPGFXCFSA-N
MW363.42 g/mol
LogP3.07
Rot. Bonds2

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

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10021604) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID10021604
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccccc3)C2=O)[C@@H]1O
InChIInChI=1S/C21H21N3O3/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)27-21)24-11-10-23(20(24)26)15-6-4-3-5-7-15/h3-9,12,18-19,25H,10-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyJZQPBYVUHJJROZ-MOPGFXCFSA-N
XLogP3.07
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 10021604) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccccc3)C2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is JZQPBYVUHJJROZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)27-21)24-11-10-23(20(24)26)15-6-4-3-5-7-15/h3-9,12,18-19,25H,10-11H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10021604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).