2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C22H24N6O3 — CID 126863164

IUPAC2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=C(C1OCCc2ccccc21)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1
InChIInChI=1S/C22H24N6O3/c29-20-6-5-19(28-15-23-14-24-28)25-27(20)13-16-7-10-26(11-8-16)22(30)21-18-4-2-1-3-17(18)9-12-31-21/h1-6,14-16,21H,7-13H2
InChIKeyKBGOCSHXVCHWOM-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.38
Rot. Bonds4

About 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126863164) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126863164
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=C(C1OCCc2ccccc21)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1
InChIInChI=1S/C22H24N6O3/c29-20-6-5-19(28-15-23-14-24-28)25-27(20)13-16-7-10-26(11-8-16)22(30)21-18-4-2-1-3-17(18)9-12-31-21/h1-6,14-16,21H,7-13H2
InChIKeyKBGOCSHXVCHWOM-UHFFFAOYSA-N
XLogP1.38
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(oxolan-2-ylmethyl)-4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidine-1-carboxamide
CID 126863153
6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863355
2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864322
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863179
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864265
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
2-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863349
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078
2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 126915532
2-[[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863285
2-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863276
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863224

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126863164) is 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=C(C1OCCc2ccccc21)N1CCC(Cn2nc(-n3cncn3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is KBGOCSHXVCHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c29-20-6-5-19(28-15-23-14-24-28)25-27(20)13-16-7-10-26(11-8-16)22(30)21-18-4-2-1-3-17(18)9-12-31-21/h1-6,14-16,21H,7-13H2.
What are the key properties of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 420.47 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126863164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).