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

C24H28N2O5 — CID 98138449

IUPAC3-[(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
SMILESCC(C)(C)c1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2ccc4c(c2)OCO4)C3)c(=O)[nH]1
InChIInChI=1S/C24H28N2O5/c1-23(2,3)20-9-7-17(21(27)25-20)22(28)26-15-5-6-16(26)12-24(29,11-15)14-4-8-18-19(10-14)31-13-30-18/h4,7-10,15-16,29H,5-6,11-13H2,1-3H3,(H,25,27)/t15-,16-/m1/s1
InChIKeyZJNYTRLBDJONBX-HZPDHXFCSA-N
MW424.50 g/mol
LogP3.06
Rot. Bonds2

About 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

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 (PubChem CID 98138449) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID98138449
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name3-[(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
SMILESCC(C)(C)c1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2ccc4c(c2)OCO4)C3)c(=O)[nH]1
InChIInChI=1S/C24H28N2O5/c1-23(2,3)20-9-7-17(21(27)25-20)22(28)26-15-5-6-16(26)12-24(29,11-15)14-4-8-18-19(10-14)31-13-30-18/h4,7-10,15-16,29H,5-6,11-13H2,1-3H3,(H,25,27)/t15-,16-/m1/s1
InChIKeyZJNYTRLBDJONBX-HZPDHXFCSA-N
XLogP3.06
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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

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
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
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
(2R)-1-[(1S,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(2-fluorophenoxy)propan-1-one
CID 124828373
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
3-(1,3-benzodioxol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171960077
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
N-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 43817682
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-4-methyl-1H-indol-5-yl)-N-methylcyclopropane-1-carboxamide
CID 140563005
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2ccc4c(c2)OCO4)C3)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ZJNYTRLBDJONBX-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-23(2,3)20-9-7-17(21(27)25-20)22(28)26-15-5-6-16(26)12-24(29,11-15)14-4-8-18-19(10-14)31-13-30-18/h4,7-10,15-16,29H,5-6,11-13H2,1-3H3,(H,25,27)/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.50 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98138449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).