(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C24H26N4O4 — CID 135109289

IUPAC(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3ccccc3-n3cncn3)CC1)OCC2
InChIInChI=1S/C24H26N4O4/c1-30-21-13-17-7-12-32-24(19(17)14-22(21)31-2)8-10-27(11-9-24)23(29)18-5-3-4-6-20(18)28-16-25-15-26-28/h3-6,13-16H,7-12H2,1-2H3
InChIKeyWJPZDPGWYDGYGC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.99
Rot. Bonds4

About (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone

(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 135109289) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID135109289
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)c3ccccc3-n3cncn3)CC1)OCC2
InChIInChI=1S/C24H26N4O4/c1-30-21-13-17-7-12-32-24(19(17)14-22(21)31-2)8-10-27(11-9-24)23(29)18-5-3-4-6-20(18)28-16-25-15-26-28/h3-6,13-16H,7-12H2,1-2H3
InChIKeyWJPZDPGWYDGYGC-UHFFFAOYSA-N
XLogP2.99
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 135091727
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
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)-quinolin-5-ylmethanone
CID 135114275
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(5-methylpyrazin-2-yl)methanone
CID 135092114
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 163308579
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
1,3-benzothiazol-5-yl-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163317714

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 135109289) is (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone is COc1cc2c(cc1OC)C1(CCN(C(=O)c3ccccc3-n3cncn3)CC1)OCC2.
What is the InChIKey of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is WJPZDPGWYDGYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-30-21-13-17-7-12-32-24(19(17)14-22(21)31-2)8-10-27(11-9-24)23(29)18-5-3-4-6-20(18)28-16-25-15-26-28/h3-6,13-16H,7-12H2,1-2H3.
What are the key properties of (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 434.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 135109289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).