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

C23H27N3O2 — CID 10738369

IUPAC(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O
InChIInChI=1S/C23H27N3O2/c1-23(2)22(27)21(19-14-18(15-24)8-9-20(19)28-23)26-12-10-25(11-13-26)16-17-6-4-3-5-7-17/h3-9,14,21-22,27H,10-13,16H2,1-2H3/t21-,22+/m0/s1
InChIKeyVVVZKUCUNNBEST-FCHUYYIVSA-N
MW377.49 g/mol
LogP2.95
Rot. Bonds3

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

(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10738369) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID10738369
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O
InChIInChI=1S/C23H27N3O2/c1-23(2)22(27)21(19-14-18(15-24)8-9-20(19)28-23)26-12-10-25(11-13-26)16-17-6-4-3-5-7-17/h3-9,14,21-22,27H,10-13,16H2,1-2H3/t21-,22+/m0/s1
InChIKeyVVVZKUCUNNBEST-FCHUYYIVSA-N
XLogP2.95
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 10738369) is (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O.
What is the InChIKey of (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is VVVZKUCUNNBEST-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-23(2)22(27)21(19-14-18(15-24)8-9-20(19)28-23)26-12-10-25(11-13-26)16-17-6-4-3-5-7-17/h3-9,14,21-22,27H,10-13,16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10738369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).