1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C20H26N4O3 — CID 135112142

IUPAC1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1cccc2c1C1(CCN(C(=O)CCCn3cncn3)CC1)OCC2
InChIInChI=1S/C20H26N4O3/c1-26-17-5-2-4-16-7-13-27-20(19(16)17)8-11-23(12-9-20)18(25)6-3-10-24-15-21-14-22-24/h2,4-5,14-15H,3,6-13H2,1H3
InChIKeyKEPYYRBEDYZSRC-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.16
Rot. Bonds5

About 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 135112142) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID135112142
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1cccc2c1C1(CCN(C(=O)CCCn3cncn3)CC1)OCC2
InChIInChI=1S/C20H26N4O3/c1-26-17-5-2-4-16-7-13-27-20(19(16)17)8-11-23(12-9-20)18(25)6-3-10-24-15-21-14-22-24/h2,4-5,14-15H,3,6-13H2,1H3
InChIKeyKEPYYRBEDYZSRC-UHFFFAOYSA-N
XLogP2.16
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(5S)-5-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 165420309
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135118194
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one
CID 163318262
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
CID 135119299
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 135112142) is 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is COc1cccc2c1C1(CCN(C(=O)CCCn3cncn3)CC1)OCC2.
What is the InChIKey of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is KEPYYRBEDYZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-17-5-2-4-16-7-13-27-20(19(16)17)8-11-23(12-9-20)18(25)6-3-10-24-15-21-14-22-24/h2,4-5,14-15H,3,6-13H2,1H3.
What are the key properties of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 370.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 135112142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).