[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone

C20H22N4O4 — CID 135087749

About [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone

[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone (PubChem CID 135087749) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone
• PubChem CID: 135087749
• Molecular Formula: C20H22N4O4
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.16
• IUPAC Name: [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)c3c4c(nc5onc(C)c35)CCC4)C[C@@H]2O)on1
• InChI: InChI=1S/C20H22N4O4/c1-10-6-13(27-22-10)7-12-8-24(9-16(12)25)20(26)18-14-4-3-5-15(14)21-19-17(18)11(2)23-28-19/h6,12,16,25H,3-5,7-9H2,1-2H3/t12-,16+/m1/s1
• InChIKey: JANMXNRVKQJMOB-WBMJQRKESA-N
• XLogP: 1.99
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?

The IUPAC name of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone (CID 135087749) is [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone.

What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?

The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone is Cc1cc(C[C@@H]2CN(C(=O)c3c4c(nc5onc(C)c35)CCC4)C[C@@H]2O)on1.

What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?

The InChIKey is JANMXNRVKQJMOB-WBMJQRKESA-N. The full InChI is InChI=1S/C20H22N4O4/c1-10-6-13(27-22-10)7-12-8-24(9-16(12)25)20(26)18-14-4-3-5-15(14)21-19-17(18)11(2)23-28-19/h6,12,16,25H,3-5,7-9H2,1-2H3/t12-,16+/m1/s1.

What are the key properties of [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?

[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone has a molecular weight of 382.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone is sourced from PubChem (CID 135087749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).