benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H21N3O4 — CID 171944140

IUPACbenzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H21N3O4/c23-10-18-7-6-16(11-24-18)21(26)17-8-19-13-28-14-20(9-17)25(19)22(27)29-12-15-4-2-1-3-5-15/h1-7,11,17,19-20H,8-9,12-14H2
InChIKeyNODUJRPXZVTIHG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.95
Rot. Bonds4

About benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171944140) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171944140
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namebenzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H21N3O4/c23-10-18-7-6-16(11-24-18)21(26)17-8-19-13-28-14-20(9-17)25(19)22(27)29-12-15-4-2-1-3-5-15/h1-7,11,17,19-20H,8-9,12-14H2
InChIKeyNODUJRPXZVTIHG-UHFFFAOYSA-N
XLogP2.95
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938742
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937501
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
9H-fluoren-9-ylmethyl 7-(4-cyano-3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939171
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-[4-(difluoromethyl)-3-fluorobenzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941434
benzyl 7-[3-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946482

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171944140) is benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NODUJRPXZVTIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-10-18-7-6-16(11-24-18)21(26)17-8-19-13-28-14-20(9-17)25(19)22(27)29-12-15-4-2-1-3-5-15/h1-7,11,17,19-20H,8-9,12-14H2.
What are the key properties of benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).