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

C19H27NO5 — CID 135102642

IUPAC1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CC1)OCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C19H27NO5/c1-22-10-5-18(21)20-8-6-19(7-9-20)15-13-17(24-3)16(23-2)12-14(15)4-11-25-19/h12-13H,4-11H2,1-3H3
InChIKeyKMXIVNPWQSHGRN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.13
Rot. Bonds5

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

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one (PubChem CID 135102642) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
PubChem CID135102642
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC2(CC1)OCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C19H27NO5/c1-22-10-5-18(21)20-8-6-19(7-9-20)15-13-17(24-3)16(23-2)12-14(15)4-11-25-19/h12-13H,4-11H2,1-3H3
InChIKeyKMXIVNPWQSHGRN-UHFFFAOYSA-N
XLogP2.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
CID 135095324
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
CID 135102233
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
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)-2-[ethyl(methyl)amino]butan-1-one
CID 135116900
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one (CID 135102642) is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one is COCCC(=O)N1CCC2(CC1)OCCc1cc(OC)c(OC)cc12.
What is the InChIKey of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
The InChIKey is KMXIVNPWQSHGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-22-10-5-18(21)20-8-6-19(7-9-20)15-13-17(24-3)16(23-2)12-14(15)4-11-25-19/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one?
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 135102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).