(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C30H31NO6 — CID 22861818

IUPAC(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O[C@H]3C(C(=O)c4ccccc4)[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C)ccc2c1
InChIInChI=1S/C30H31NO6/c1-17(19-9-10-21-16-22(36-3)12-11-20(21)15-19)30(35)37-28-25(27(32)18-7-5-4-6-8-18)23-13-14-24(31(23)2)26(28)29(33)34/h4-12,15-17,23-26,28H,13-14H2,1-3H3,(H,33,34)/t17-,23-,24+,25?,26+,28-/m0/s1
InChIKeyYBGKOMADVMDBPQ-KOVNPYHQSA-N
MW501.58 g/mol
LogP4.54
Rot. Bonds7

About (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 22861818) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID22861818
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O[C@H]3C(C(=O)c4ccccc4)[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C)ccc2c1
InChIInChI=1S/C30H31NO6/c1-17(19-9-10-21-16-22(36-3)12-11-20(21)15-19)30(35)37-28-25(27(32)18-7-5-4-6-8-18)23-13-14-24(31(23)2)26(28)29(33)34/h4-12,15-17,23-26,28H,13-14H2,1-3H3,(H,33,34)/t17-,23-,24+,25?,26+,28-/m0/s1
InChIKeyYBGKOMADVMDBPQ-KOVNPYHQSA-N
XLogP4.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 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

[(1S,2S,3S,5R)-2-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 58753239
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
[(1S)-3-oxo-1H-2-benzofuran-1-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 155930869
(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 13048745
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 23277003
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119410402

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 22861818) is (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is COc1ccc2cc([C@H](C)C(=O)O[C@H]3C(C(=O)c4ccccc4)[C@@H]4CC[C@H]([C@H]3C(=O)O)N4C)ccc2c1.
What is the InChIKey of (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is YBGKOMADVMDBPQ-KOVNPYHQSA-N. The full InChI is InChI=1S/C30H31NO6/c1-17(19-9-10-21-16-22(36-3)12-11-20(21)15-19)30(35)37-28-25(27(32)18-7-5-4-6-8-18)23-13-14-24(31(23)2)26(28)29(33)34/h4-12,15-17,23-26,28H,13-14H2,1-3H3,(H,33,34)/t17-,23-,24+,25?,26+,28-/m0/s1.
What are the key properties of (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 22861818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).