(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride

C17H23ClN2O2 — CID 13223011

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride
SMILESCC1(C)Oc2cccc(C#N)c2[C@@H](N2CCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-17(2)16(20)15(19-9-4-3-5-10-19)14-12(11-18)7-6-8-13(14)21-17;/h6-8,15-16,20H,3-5,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyOSDIAEBCQBFOOY-RCPFAERMSA-N
MW322.84 g/mol
LogP3.04
Rot. Bonds1

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride

(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride (PubChem CID 13223011) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride
PubChem CID13223011
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride
SMILESCC1(C)Oc2cccc(C#N)c2[C@@H](N2CCCCC2)[C@@H]1O.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-17(2)16(20)15(19-9-4-3-5-10-19)14-12(11-18)7-6-8-13(14)21-17;/h6-8,15-16,20H,3-5,9-10H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyOSDIAEBCQBFOOY-RCPFAERMSA-N
XLogP3.04
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.04
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-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride (CID 13223011) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride is CC1(C)Oc2cccc(C#N)c2[C@@H](N2CCCCC2)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride?
The InChIKey is OSDIAEBCQBFOOY-RCPFAERMSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-17(2)16(20)15(19-9-4-3-5-10-19)14-12(11-18)7-6-8-13(14)21-17;/h6-8,15-16,20H,3-5,9-10H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.04, 1 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-piperidin-1-yl-3,4-dihydrochromene-5-carbonitrile;hydrochloride is sourced from PubChem (CID 13223011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).