2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one

C25H27N5O3 — CID 126915532

IUPAC2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=C(C1OCCc2ccccc21)N1CCN(CCn2nc(-c3cccnc3)ccc2=O)CC1
InChIInChI=1S/C25H27N5O3/c31-23-8-7-22(20-5-3-10-26-18-20)27-30(23)16-13-28-11-14-29(15-12-28)25(32)24-21-6-2-1-4-19(21)9-17-33-24/h1-8,10,18,24H,9,11-17H2
InChIKeyRSOFDDPAVRZUKW-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.76
Rot. Bonds5

About 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one

2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126915532) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID126915532
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=C(C1OCCc2ccccc21)N1CCN(CCn2nc(-c3cccnc3)ccc2=O)CC1
InChIInChI=1S/C25H27N5O3/c31-23-8-7-22(20-5-3-10-26-18-20)27-30(23)16-13-28-11-14-29(15-12-28)25(32)24-21-6-2-1-4-19(21)9-17-33-24/h1-8,10,18,24H,9,11-17H2
InChIKeyRSOFDDPAVRZUKW-UHFFFAOYSA-N
XLogP1.76
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 126915536
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-pyridin-3-ylpyridazin-3-one
CID 121052352
2-[2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 126915576
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
2-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 126915561
2-[2-[4-[(6-methylpyrazin-2-yl)methyl]piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 126915649
6-pyridin-3-yl-2-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126915702
6-pyridin-3-yl-2-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126915633
2-(2-aminoethyl)-6-pyridin-3-ylpyridazin-3-one
CID 52903522
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124759622
2-[2-[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 126915698

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one (CID 126915532) is 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one is O=C(C1OCCc2ccccc21)N1CCN(CCn2nc(-c3cccnc3)ccc2=O)CC1.
What is the InChIKey of 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is RSOFDDPAVRZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c31-23-8-7-22(20-5-3-10-26-18-20)27-30(23)16-13-28-11-14-29(15-12-28)25(32)24-21-6-2-1-4-19(21)9-17-33-24/h1-8,10,18,24H,9,11-17H2.
What are the key properties of 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one?
2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 445.52 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dihydro-1H-isochromene-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126915532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).