6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]

C23H27N5O3 — CID 163310122

IUPAC6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ccc(-c4nccn4C)nn3)CC1)OCC2
InChIInChI=1S/C23H27N5O3/c1-27-12-9-24-22(27)18-4-5-21(26-25-18)28-10-7-23(8-11-28)17-15-20(30-3)19(29-2)14-16(17)6-13-31-23/h4-5,9,12,14-15H,6-8,10-11,13H2,1-3H3
InChIKeyCTBGDWMFYUXXRP-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.96
Rot. Bonds4

About 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]

6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163310122) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163310122
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cc2c(cc1OC)C1(CCN(c3ccc(-c4nccn4C)nn3)CC1)OCC2
InChIInChI=1S/C23H27N5O3/c1-27-12-9-24-22(27)18-4-5-21(26-25-18)28-10-7-23(8-11-28)17-15-20(30-3)19(29-2)14-16(17)6-13-31-23/h4-5,9,12,14-15H,6-8,10-11,13H2,1-3H3
InChIKeyCTBGDWMFYUXXRP-UHFFFAOYSA-N
XLogP2.96
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1'-(6-cyclopropylpyrimidin-4-yl)-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135120707
6,7-dimethoxy-1'-(6-propan-2-yl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135120659
1'-imidazo[1,2-a]pyrazin-5-yl-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 164690377
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpyrimidin-5-yl]ethanone
CID 163307960
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
1'-[6-(2-methoxyphenyl)pyridazin-3-yl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 135094851
1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(5-methyl-2-pyridinyl)piperidin-4-ol
CID 56745264
1'-[(2,3-dimethylimidazol-4-yl)methyl]-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312225
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 163308579
(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]
CID 21423163
[1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol
CID 56759030

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163310122) is 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine] is COc1cc2c(cc1OC)C1(CCN(c3ccc(-c4nccn4C)nn3)CC1)OCC2.
What is the InChIKey of 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is CTBGDWMFYUXXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-27-12-9-24-22(27)18-4-5-21(26-25-18)28-10-7-23(8-11-28)17-15-20(30-3)19(29-2)14-16(17)6-13-31-23/h4-5,9,12,14-15H,6-8,10-11,13H2,1-3H3.
What are the key properties of 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 421.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1'-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).