1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride

C20H24ClNO — CID 12706477

IUPAC1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride
SMILESCl.c1ccc(CN2CCC3(CC2)COCc2ccccc23)cc1
InChIInChI=1S/C20H23NO.ClH/c1-2-6-17(7-3-1)14-21-12-10-20(11-13-21)16-22-15-18-8-4-5-9-19(18)20;/h1-9H,10-16H2;1H
InChIKeyBKVKFFMMIIYSMB-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.17
Rot. Bonds2

About 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride

1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride (PubChem CID 12706477) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride
PubChem CID12706477
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride
SMILESCl.c1ccc(CN2CCC3(CC2)COCc2ccccc23)cc1
InChIInChI=1S/C20H23NO.ClH/c1-2-6-17(7-3-1)14-21-12-10-20(11-13-21)16-22-15-18-8-4-5-9-19(18)20;/h1-9H,10-16H2;1H
InChIKeyBKVKFFMMIIYSMB-UHFFFAOYSA-N
XLogP4.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride?
The IUPAC name of 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride (CID 12706477) is 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride.
What is the SMILES notation for 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride?
The canonical SMILES for 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride is Cl.c1ccc(CN2CCC3(CC2)COCc2ccccc23)cc1.
What is the InChIKey of 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride?
The InChIKey is BKVKFFMMIIYSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.ClH/c1-2-6-17(7-3-1)14-21-12-10-20(11-13-21)16-22-15-18-8-4-5-9-19(18)20;/h1-9H,10-16H2;1H.
What are the key properties of 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride?
1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[1,3-dihydroisochromene-4,4'-piperidine];hydrochloride is sourced from PubChem (CID 12706477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).