(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C22H24ClN3O2 — CID 70835250

IUPAC(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)[C@@H]1O
InChIInChI=1S/C22H24ClN3O2/c1-22(2)21(27)20(18-13-15(14-24)3-8-19(18)28-22)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,20-21,27H,9-12H2,1-2H3/t20-,21+/m1/s1
InChIKeyQELFWZXREPEDSS-RTWAWAEBSA-N
MW397.91 g/mol
LogP3.61
Rot. Bonds2

About (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 70835250) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID70835250
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)[C@@H]1O
InChIInChI=1S/C22H24ClN3O2/c1-22(2)21(27)20(18-13-15(14-24)3-8-19(18)28-22)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,20-21,27H,9-12H2,1-2H3/t20-,21+/m1/s1
InChIKeyQELFWZXREPEDSS-RTWAWAEBSA-N
XLogP3.61
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 70835250) is (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is QELFWZXREPEDSS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-22(2)21(27)20(18-13-15(14-24)3-8-19(18)28-22)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13,20-21,27H,9-12H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70835250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).