6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one

C22H25N3O5 — CID 51494125

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESO=C([C@H]1CCCO1)N1CCC[C@H]1Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O
InChIInChI=1S/C22H25N3O5/c26-21-8-6-17(15-5-7-18-20(13-15)30-12-11-29-18)23-25(21)14-16-3-1-9-24(16)22(27)19-4-2-10-28-19/h5-8,13,16,19H,1-4,9-12,14H2/t16-,19+/m0/s1
InChIKeyKOPIRLSSHOGAAH-QFBILLFUSA-N
MW411.46 g/mol
LogP1.85
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 51494125) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID51494125
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESO=C([C@H]1CCCO1)N1CCC[C@H]1Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O
InChIInChI=1S/C22H25N3O5/c26-21-8-6-17(15-5-7-18-20(13-15)30-12-11-29-18)23-25(21)14-16-3-1-9-24(16)22(27)19-4-2-10-28-19/h5-8,13,16,19H,1-4,9-12,14H2/t16-,19+/m0/s1
InChIKeyKOPIRLSSHOGAAH-QFBILLFUSA-N
XLogP1.85
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 46952321
2-[[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925649
2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925648
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
[2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 61410730
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 79030400
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
(2S)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]oxolane-2-carboxamide
CID 51494130
2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671160
2-[[1-(1-phenylcyclopropanecarbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926063
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 104855615

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 51494125) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one is O=C([C@H]1CCCO1)N1CCC[C@H]1Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is KOPIRLSSHOGAAH-QFBILLFUSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-21-8-6-17(15-5-7-18-20(13-15)30-12-11-29-18)23-25(21)14-16-3-1-9-24(16)22(27)19-4-2-10-28-19/h5-8,13,16,19H,1-4,9-12,14H2/t16-,19+/m0/s1.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 411.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 51494125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).