1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone

C22H27N3O4 — CID 163307960

IUPAC1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ncc(C(C)=O)c(C)n3)CC1)OCC2
InChIInChI=1S/C22H27N3O4/c1-14-17(15(2)26)13-23-21(24-14)25-8-6-22(7-9-25)18-12-20(28-4)19(27-3)11-16(18)5-10-29-22/h11-13H,5-10H2,1-4H3
InChIKeyYNABNUGXVSNYLE-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.07
Rot. Bonds4

About 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone

1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 163307960) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone
PubChem CID163307960
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ncc(C(C)=O)c(C)n3)CC1)OCC2
InChIInChI=1S/C22H27N3O4/c1-14-17(15(2)26)13-23-21(24-14)25-8-6-22(7-9-25)18-12-20(28-4)19(27-3)11-16(18)5-10-29-22/h11-13H,5-10H2,1-4H3
InChIKeyYNABNUGXVSNYLE-UHFFFAOYSA-N
XLogP3.07
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369
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
1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135120707
1'-imidazo[1,2-a]pyrazin-5-yl-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 164690377
1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312225
6,7-dimethoxy-1'-(6-propan-2-yl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135120659
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinolin-5-ylmethanone
CID 135114275

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone (CID 163307960) is 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone is COc1cc2c(cc1OC)C1(CCN(c3ncc(C(C)=O)c(C)n3)CC1)OCC2.
What is the InChIKey of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is YNABNUGXVSNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-17(15(2)26)13-23-21(24-14)25-8-6-22(7-9-25)18-12-20(28-4)19(27-3)11-16(18)5-10-29-22/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 163307960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).