5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione

C20H23N3O5 — CID 135119938

IUPAC5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C20H23N3O5/c1-22-12-15(17(24)21-19(22)26)18(25)23-8-6-20(7-9-23)16-4-3-14(27-2)11-13(16)5-10-28-20/h3-4,11-12H,5-10H2,1-2H3,(H,21,24,26)
InChIKeyYKRVGSBVFSPBCA-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.79
Rot. Bonds2

About 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione

5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione (PubChem CID 135119938) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
PubChem CID135119938
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C20H23N3O5/c1-22-12-15(17(24)21-19(22)26)18(25)23-8-6-20(7-9-23)16-4-3-14(27-2)11-13(16)5-10-28-20/h3-4,11-12H,5-10H2,1-2H3,(H,21,24,26)
InChIKeyYKRVGSBVFSPBCA-UHFFFAOYSA-N
XLogP0.79
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione (CID 135119938) is 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione is COc1ccc2c(c1)CCOC21CCN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is YKRVGSBVFSPBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-22-12-15(17(24)21-19(22)26)18(25)23-8-6-20(7-9-23)16-4-3-14(27-2)11-13(16)5-10-28-20/h3-4,11-12H,5-10H2,1-2H3,(H,21,24,26).
What are the key properties of 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione?
5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 385.42 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135119938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).