6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C24H29N3O5 — CID 46952321

IUPAC6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCOC1CCCC(C(=O)N2CCC[C@H]2Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)C1
InChIInChI=1S/C24H29N3O5/c1-30-19-6-2-4-17(12-19)24(29)26-11-3-5-18(26)14-27-23(28)10-8-20(25-27)16-7-9-21-22(13-16)32-15-31-21/h7-10,13,17-19H,2-6,11-12,14-15H2,1H3/t17?,18-,19?/m0/s1
InChIKeyJOBZURFOQVPGOJ-XBMUEBEBSA-N
MW439.51 g/mol
LogP2.84
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 46952321) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID46952321
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCOC1CCCC(C(=O)N2CCC[C@H]2Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)C1
InChIInChI=1S/C24H29N3O5/c1-30-19-6-2-4-17(12-19)24(29)26-11-3-5-18(26)14-27-23(28)10-8-20(25-27)16-7-9-21-22(13-16)32-15-31-21/h7-10,13,17-19H,2-6,11-12,14-15H2,1H3/t17?,18-,19?/m0/s1
InChIKeyJOBZURFOQVPGOJ-XBMUEBEBSA-N
XLogP2.84
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 16671396
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671160
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923819
6-(4-fluorophenyl)-2-[[(2S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 16671172
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
2-[[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925649
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
CID 121051210
6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 121051227
2-[[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126924654

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 46952321) is 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is COC1CCCC(C(=O)N2CCC[C@H]2Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)C1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is JOBZURFOQVPGOJ-XBMUEBEBSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-30-19-6-2-4-17(12-19)24(29)26-11-3-5-18(26)14-27-23(28)10-8-20(25-27)16-7-9-21-22(13-16)32-15-31-21/h7-10,13,17-19H,2-6,11-12,14-15H2,1H3/t17?,18-,19?/m0/s1.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 439.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-[[(2S)-1-(3-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 46952321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).