benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H28N2O4 — CID 171946482

IUPACbenzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1cccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O4/c1-25(2)20-10-6-9-18(11-20)23(27)19-12-21-15-29-16-22(13-19)26(21)24(28)30-14-17-7-4-3-5-8-17/h3-11,19,21-22H,12-16H2,1-2H3
InChIKeyZCAKQTWZZJYCFP-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.75
Rot. Bonds5

About benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946482) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171946482
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebenzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1cccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O4/c1-25(2)20-10-6-9-18(11-20)23(27)19-12-21-15-29-16-22(13-19)26(21)24(28)30-14-17-7-4-3-5-8-17/h3-11,19,21-22H,12-16H2,1-2H3
InChIKeyZCAKQTWZZJYCFP-UHFFFAOYSA-N
XLogP3.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate 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

benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 7-[3-(trifluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949233
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938742
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
benzyl 7-[4-(difluoromethyl)-3-fluorobenzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941434
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946482) is benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(C)c1cccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZCAKQTWZZJYCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-25(2)20-10-6-9-18(11-20)23(27)19-12-21-15-29-16-22(13-19)26(21)24(28)30-14-17-7-4-3-5-8-17/h3-11,19,21-22H,12-16H2,1-2H3.
What are the key properties of benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).