1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one

C24H26N2O6 — CID 172655665

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C24H26N2O6/c1-14-5-7-25(9-15-2-3-19-20(8-15)31-13-30-19)22(28)21(14)23(29)26-10-17-16(11-27)18-4-6-24(17,12-26)32-18/h2-3,5,7-8,16-18,27H,4,6,9-13H2,1H3/t16-,17+,18+,24+/m1/s1
InChIKeyYYLLQQZVHANDAP-REYXVDKWSA-N
MW438.48 g/mol
LogP1.55
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one (PubChem CID 172655665) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one
PubChem CID172655665
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C24H26N2O6/c1-14-5-7-25(9-15-2-3-19-20(8-15)31-13-30-19)22(28)21(14)23(29)26-10-17-16(11-27)18-4-6-24(17,12-26)32-18/h2-3,5,7-8,16-18,27H,4,6,9-13H2,1H3/t16-,17+,18+,24+/m1/s1
InChIKeyYYLLQQZVHANDAP-REYXVDKWSA-N
XLogP1.55
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 164689640
3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
CID 172663081
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 172657758
1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172663231
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172659064
[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163313037
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172669827
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172666726
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172670823
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-ylmethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172664857
[(1S,5S,6R,7R)-3-[(1-methylindol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155910935

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one (CID 172655665) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one is Cc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one?
The InChIKey is YYLLQQZVHANDAP-REYXVDKWSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14-5-7-25(9-15-2-3-19-20(8-15)31-13-30-19)22(28)21(14)23(29)26-10-17-16(11-27)18-4-6-24(17,12-26)32-18/h2-3,5,7-8,16-18,27H,4,6,9-13H2,1H3/t16-,17+,18+,24+/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one has a molecular weight of 438.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one is sourced from PubChem (CID 172655665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).