(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C20H22N4O3 — CID 134806642

IUPAC(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NO[C@@H]3CN(CCc4ccccc4)C[C@H]23)cn1
InChIInChI=1S/C20H22N4O3/c1-26-18-8-7-15(11-21-18)22-20(25)19-16-12-24(13-17(16)27-23-19)10-9-14-5-3-2-4-6-14/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyZIWURDUPWWPRHP-DLBZAZTESA-N
MW366.42 g/mol
LogP1.96
Rot. Bonds6

About (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134806642) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134806642
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=NO[C@@H]3CN(CCc4ccccc4)C[C@H]23)cn1
InChIInChI=1S/C20H22N4O3/c1-26-18-8-7-15(11-21-18)22-20(25)19-16-12-24(13-17(16)27-23-19)10-9-14-5-3-2-4-6-14/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyZIWURDUPWWPRHP-DLBZAZTESA-N
XLogP1.96
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134806642) is (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is COc1ccc(NC(=O)C2=NO[C@@H]3CN(CCc4ccccc4)C[C@H]23)cn1.
What is the InChIKey of (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is ZIWURDUPWWPRHP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-18-8-7-15(11-21-18)22-20(25)19-16-12-24(13-17(16)27-23-19)10-9-14-5-3-2-4-6-14/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,22,25)/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(6-methoxy-3-pyridinyl)-5-(2-phenylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134806642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).