6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide

C22H30N2O2 — CID 102079374

IUPAC6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide
SMILESC=C1CC2CC(C(=O)N(C(C)C)C(C)C)(C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H30N2O2/c1-15(2)24(16(3)4)21(26)22-12-17(5)11-19(13-22)20(25)23(22)14-18-9-7-6-8-10-18/h6-10,15-16,19H,5,11-14H2,1-4H3
InChIKeyJCBZJWPLNMNGBE-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.77
Rot. Bonds5

About 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide

6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide (PubChem CID 102079374) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide.

Molecular Properties

Compound Name6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide
PubChem CID102079374
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide
SMILESC=C1CC2CC(C(=O)N(C(C)C)C(C)C)(C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H30N2O2/c1-15(2)24(16(3)4)21(26)22-12-17(5)11-19(13-22)20(25)23(22)14-18-9-7-6-8-10-18/h6-10,15-16,19H,5,11-14H2,1-4H3
InChIKeyJCBZJWPLNMNGBE-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide?
The IUPAC name of 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide (CID 102079374) is 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide.
What is the SMILES notation for 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide?
The canonical SMILES for 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide is C=C1CC2CC(C(=O)N(C(C)C)C(C)C)(C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide?
The InChIKey is JCBZJWPLNMNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15(2)24(16(3)4)21(26)22-12-17(5)11-19(13-22)20(25)23(22)14-18-9-7-6-8-10-18/h6-10,15-16,19H,5,11-14H2,1-4H3.
What are the key properties of 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide?
6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide has a molecular weight of 354.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-methylidene-7-oxo-N,N-di(propan-2-yl)-6-azabicyclo[3.2.1]octane-5-carboxamide is sourced from PubChem (CID 102079374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).