benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C22H21N3O3 — CID 171968089

IUPACbenzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cnc1C#N
InChIInChI=1S/C22H21N3O3/c1-15-7-18(11-24-21(15)10-23)17-8-19-13-27-14-20(9-17)25(19)22(26)28-12-16-5-3-2-4-6-16/h2-8,11,19-20H,9,12-14H2,1H3
InChIKeyJASOMVJPNVIOQI-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.45
Rot. Bonds3

About benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968089) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968089
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cnc1C#N
InChIInChI=1S/C22H21N3O3/c1-15-7-18(11-24-21(15)10-23)17-8-19-13-27-14-20(9-17)25(19)22(26)28-12-16-5-3-2-4-6-16/h2-8,11,19-20H,9,12-14H2,1H3
InChIKeyJASOMVJPNVIOQI-UHFFFAOYSA-N
XLogP3.45
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(2-cyanopyrimidin-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969462
benzyl 7-(5-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968943
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998
benzyl 7-(2-cyano-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968405
benzyl 7-(3-cyano-5-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968375
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966638

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968089) is benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cnc1C#N.
What is the InChIKey of benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is JASOMVJPNVIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-7-18(11-24-21(15)10-23)17-8-19-13-27-14-20(9-17)25(19)22(26)28-12-16-5-3-2-4-6-16/h2-8,11,19-20H,9,12-14H2,1H3.
What are the key properties of benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).