(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C17H23N3O3 — CID 97404428

IUPAC(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14+,15-/m1/s1
InChIKeyVQMMFQWNORVCRS-QLFBSQMISA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds4

About (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 97404428) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID97404428
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14+,15-/m1/s1
InChIKeyVQMMFQWNORVCRS-QLFBSQMISA-N
XLogP0.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-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 (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 97404428) is (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2.
What is the InChIKey of (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is VQMMFQWNORVCRS-QLFBSQMISA-N. The full InChI is InChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14+,15-/m1/s1.
What are the key properties of (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 97404428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).