1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone

C25H27NO5 — CID 98138467

IUPAC1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCCO2)N1[C@@H]2CC[C@@H]1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C25H27NO5/c27-24(11-16-3-7-21-17(10-16)2-1-9-29-21)26-19-5-6-20(26)14-25(28,13-19)18-4-8-22-23(12-18)31-15-30-22/h3-4,7-8,10,12,19-20,28H,1-2,5-6,9,11,13-15H2/t19-,20-/m1/s1
InChIKeyTXZMEJAPMOPNMO-WOJBJXKFSA-N
MW421.49 g/mol
LogP3.32
Rot. Bonds3

About 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone

1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone (PubChem CID 98138467) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
PubChem CID98138467
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCCO2)N1[C@@H]2CC[C@@H]1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C25H27NO5/c27-24(11-16-3-7-21-17(10-16)2-1-9-29-21)26-19-5-6-20(26)14-25(28,13-19)18-4-8-22-23(12-18)31-15-30-22/h3-4,7-8,10,12,19-20,28H,1-2,5-6,9,11,13-15H2/t19-,20-/m1/s1
InChIKeyTXZMEJAPMOPNMO-WOJBJXKFSA-N
XLogP3.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone with MolForge

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Related Compounds

tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100
1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 136549512
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
3-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 98138449
3-[(1R,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 51584038
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The IUPAC name of 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone (CID 98138467) is 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone.
What is the SMILES notation for 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The canonical SMILES for 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone is O=C(Cc1ccc2c(c1)CCCO2)N1[C@@H]2CC[C@@H]1CC(O)(c1ccc3c(c1)OCO3)C2.
What is the InChIKey of 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The InChIKey is TXZMEJAPMOPNMO-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H27NO5/c27-24(11-16-3-7-21-17(10-16)2-1-9-29-21)26-19-5-6-20(26)14-25(28,13-19)18-4-8-22-23(12-18)31-15-30-22/h3-4,7-8,10,12,19-20,28H,1-2,5-6,9,11,13-15H2/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone?
1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone has a molecular weight of 421.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone is sourced from PubChem (CID 98138467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).