1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

C17H23NO4 — CID 135109735

IUPAC1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(C)=O)CC1)OCC2
InChIInChI=1S/C17H23NO4/c1-12(19)18-7-5-17(6-8-18)14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11H,4-9H2,1-3H3
InChIKeyZKTMYFDKGKMMIQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.11
Rot. Bonds2

About 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (PubChem CID 135109735) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
PubChem CID135109735
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(C)=O)CC1)OCC2
InChIInChI=1S/C17H23NO4/c1-12(19)18-7-5-17(6-8-18)14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11H,4-9H2,1-3H3
InChIKeyZKTMYFDKGKMMIQ-UHFFFAOYSA-N
XLogP2.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
CID 135116900
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
CID 135095324
3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 135091727
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 163310099
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
CID 135102233

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (CID 135109735) is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is COc1cc2c(cc1OC)C1(CCN(C(C)=O)CC1)OCC2.
What is the InChIKey of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The InChIKey is ZKTMYFDKGKMMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(19)18-7-5-17(6-8-18)14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone has a molecular weight of 305.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 135109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).