1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one

C22H25N3O5 — CID 172659838

IUPAC1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one
SMILESCc1ccn(-c2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2COC[C@@H]1CN(C)C2
InChIInChI=1S/C22H25N3O5/c1-14-5-6-24(16-3-4-18-19(7-16)30-13-29-18)21(26)20(14)22(27)25-9-15-8-23(2)10-17(25)12-28-11-15/h3-7,15,17H,8-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyKWTJWZBVUBHXTL-RDJZCZTQSA-N
MW411.46 g/mol
LogP1.28
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one

1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one (PubChem CID 172659838) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one
PubChem CID172659838
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one
SMILESCc1ccn(-c2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2COC[C@@H]1CN(C)C2
InChIInChI=1S/C22H25N3O5/c1-14-5-6-24(16-3-4-18-19(7-16)30-13-29-18)21(26)20(14)22(27)25-9-15-8-23(2)10-17(25)12-28-11-15/h3-7,15,17H,8-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyKWTJWZBVUBHXTL-RDJZCZTQSA-N
XLogP1.28
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one with MolForge

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Related Compounds

3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1-(1,3-benzodioxol-5-yl)-4-methylpyridin-2-one
CID 172658823
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514
1-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidine-1-carbonyl)-4-methylpyridin-2-one
CID 172668299
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172670114
2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 172656615
6-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 172660870
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172656969
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 172668075
1-(1,3-benzodioxol-5-yl)-4-methyl-N-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxamide
CID 172670662
methyl 3-[1-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]piperidin-3-yl]propanoate
CID 172667156
1-(1,3-benzodioxol-5-yl)-N-(3,3-difluorocyclobutyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172664338
1-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172669484

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one (CID 172659838) is 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one is Cc1ccn(-c2ccc3c(c2)OCO3)c(=O)c1C(=O)N1C[C@H]2COC[C@@H]1CN(C)C2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one?
The InChIKey is KWTJWZBVUBHXTL-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-5-6-24(16-3-4-18-19(7-16)30-13-29-18)21(26)20(14)22(27)25-9-15-8-23(2)10-17(25)12-28-11-15/h3-7,15,17H,8-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one?
1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one has a molecular weight of 411.46 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]pyridin-2-one is sourced from PubChem (CID 172659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).