4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride

C30H33ClN2O2 — CID 13476111

IUPAC4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride
SMILESCC1Oc2ccccc2COC12CCN(CCC(C#N)(c1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C30H32N2O2.ClH/c1-24-30(33-22-25-10-8-9-15-28(25)34-24)17-20-32(21-18-30)19-16-29(23-31,26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2-15,24H,16-22H2,1H3;1H
InChIKeyPZSCVCACOPGHJC-UHFFFAOYSA-N
MW489.06 g/mol
LogP6.14
Rot. Bonds5

About 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride

4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride (PubChem CID 13476111) has the molecular formula C30H33ClN2O2 and a molecular weight of 489.06 g/mol. Its IUPAC name is 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride.

Molecular Properties

Compound Name4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride
PubChem CID13476111
Molecular FormulaC30H33ClN2O2
Molecular Weight489.06 g/mol
Exact Mass488.22
IUPAC Name4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride
SMILESCC1Oc2ccccc2COC12CCN(CCC(C#N)(c1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C30H32N2O2.ClH/c1-24-30(33-22-25-10-8-9-15-28(25)34-24)17-20-32(21-18-30)19-16-29(23-31,26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2-15,24H,16-22H2,1H3;1H
InChIKeyPZSCVCACOPGHJC-UHFFFAOYSA-N
XLogP6.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride?
The IUPAC name of 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride (CID 13476111) is 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride.
What is the SMILES notation for 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride?
The canonical SMILES for 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride is CC1Oc2ccccc2COC12CCN(CCC(C#N)(c1ccccc1)c1ccccc1)CC2.Cl.
What is the InChIKey of 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride?
The InChIKey is PZSCVCACOPGHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.ClH/c1-24-30(33-22-25-10-8-9-15-28(25)34-24)17-20-32(21-18-30)19-16-29(23-31,26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2-15,24H,16-22H2,1H3;1H.
What are the key properties of 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride?
4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride has a molecular weight of 489.06 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)-2,2-diphenylbutanenitrile;hydrochloride is sourced from PubChem (CID 13476111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).