5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride

C₁₇H₂₄ClNO₃CAS 120013-39-0325.83 g/mol

Open in Covalent MOL file

Ether Ketone Secondary amine

Properties

Molecular formula: C₁₇H₂₄ClNO₃
Molar mass: 325.83 g/mol
Exact mass: 325.1445 Da
logP: 2.87Crippen estimate
Polar surface area: 47.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed75% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

120013-39-0

SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC.Cl

InChIKey

WOZXDQQCMZIQEG-UHFFFAOYSA-N

InChI

InChI=1S/C17H23NO3.ClH/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;/h9-11,13,18H,3-8H2,1-2H3;1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-((5,6-Dimethoxy-1-oxoindan-2-yl)methyl)piperidine hydrochloride

Work with 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine120014-30-4Free base

Similar compounds

Donepezil hydrochloride110119-84-165 % similar Donepezil hydrochloride120011-70-365 % similar Donepezil120014-06-462 % similar (2,4-Difluorophenyl)(piperidin-4-yl)methanone hydrochloride106266-04-039 % similar 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-239 % similar 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride2328-12-339 % similar 5,6-Dimethoxy-1-indanone2107-69-938 % similar Methyl isonipecotate hydrochloride7462-86-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Hyoscyamine hydrochloride5934-50-9

Elsewhere

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