(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C17H23N3O3 — CID 155544220

IUPAC(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC)[C@H](C2)O3)cc1
InChIInChI=1S/C17H23N3O3/c1-3-11-4-6-12(7-5-11)19-17(22)20-9-13-8-14(16(21)18-2)15(10-20)23-13/h4-7,13-15H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyVFDFURNGAMOHOB-KKUMJFAQSA-N
MW317.39 g/mol
LogP1.62
Rot. Bonds3

About (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155544220) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155544220
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC)[C@H](C2)O3)cc1
InChIInChI=1S/C17H23N3O3/c1-3-11-4-6-12(7-5-11)19-17(22)20-9-13-8-14(16(21)18-2)15(10-20)23-13/h4-7,13-15H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyVFDFURNGAMOHOB-KKUMJFAQSA-N
XLogP1.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155544220) is (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC)[C@H](C2)O3)cc1.
What is the InChIKey of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is VFDFURNGAMOHOB-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-11-4-6-12(7-5-11)19-17(22)20-9-13-8-14(16(21)18-2)15(10-20)23-13/h4-7,13-15H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).