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

C16H20ClN3O3 — CID 139667245

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCNCC2=O)[C@@H]1O.Cl
InChIInChI=1S/C16H19N3O3.ClH/c1-16(2)15(21)14(19-6-5-18-9-13(19)20)11-7-10(8-17)3-4-12(11)22-16;/h3-4,7,14-15,18,21H,5-6,9H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeySRAGCEALLUJFLO-LIOBNPLQSA-N
MW337.81 g/mol
LogP0.98
Rot. Bonds1

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

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride (PubChem CID 139667245) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
PubChem CID139667245
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCNCC2=O)[C@@H]1O.Cl
InChIInChI=1S/C16H19N3O3.ClH/c1-16(2)15(21)14(19-6-5-18-9-13(19)20)11-7-10(8-17)3-4-12(11)22-16;/h3-4,7,14-15,18,21H,5-6,9H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeySRAGCEALLUJFLO-LIOBNPLQSA-N
XLogP0.98
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14517479
3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
CID 67698047
[1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4,5-dihydroimidazol-2-yl]cyanamide
CID 15680857
3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14182616
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 18644256
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15007591
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
CID 139667213
(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18644423
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride (CID 139667245) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCNCC2=O)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The InChIKey is SRAGCEALLUJFLO-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H19N3O3.ClH/c1-16(2)15(21)14(19-6-5-18-9-13(19)20)11-7-10(8-17)3-4-12(11)22-16;/h3-4,7,14-15,18,21H,5-6,9H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride has a molecular weight of 337.81 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 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-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride is sourced from PubChem (CID 139667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).