1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]

C21H29N3O3 — CID 163312225

IUPAC1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(Cc3cnc(C)n3C)CC1)OCC2
InChIInChI=1S/C21H29N3O3/c1-15-22-13-17(23(15)2)14-24-8-6-21(7-9-24)18-12-20(26-4)19(25-3)11-16(18)5-10-27-21/h11-13H,5-10,14H2,1-4H3
InChIKeyQLYFRLPWMYHKIF-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.81
Rot. Bonds4

About 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]

1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163312225) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163312225
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(Cc3cnc(C)n3C)CC1)OCC2
InChIInChI=1S/C21H29N3O3/c1-15-22-13-17(23(15)2)14-24-8-6-21(7-9-24)18-12-20(26-4)19(25-3)11-16(18)5-10-27-21/h11-13H,5-10,14H2,1-4H3
InChIKeyQLYFRLPWMYHKIF-UHFFFAOYSA-N
XLogP2.81
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163312225) is 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is COc1cc2c(cc1OC)C1(CCN(Cc3cnc(C)n3C)CC1)OCC2.
What is the InChIKey of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is QLYFRLPWMYHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15-22-13-17(23(15)2)14-24-8-6-21(7-9-24)18-12-20(26-4)19(25-3)11-16(18)5-10-27-21/h11-13H,5-10,14H2,1-4H3.
What are the key properties of 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 371.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163312225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).