3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C28H28N6O4 — CID 177248046

About 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248046) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248046
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: CO[C@H]1COC2(C)c3c(Oc4c(C)cc(/C=C/C#N)cc4C)nc(NC45CC(C#N)(C4)C5)nc3C(=O)N2C1
• InChI: InChI=1S/C28H28N6O4/c1-16-8-18(6-5-7-29)9-17(2)22(16)38-23-20-21(24(35)34-10-19(36-4)11-37-26(20,34)3)31-25(32-23)33-28-12-27(13-28,14-28)15-30/h5-6,8-9,19H,10-14H2,1-4H3,(H,31,32,33)/b6-5+/t19-,26?,27?,28?/m1/s1
• InChIKey: BLQFSKZRTPQZBE-DTEKVQJOSA-N
• XLogP: 3.95
• TPSA: 133.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248046) is 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is CO[C@H]1COC2(C)c3c(Oc4c(C)cc(/C=C/C#N)cc4C)nc(NC45CC(C#N)(C4)C5)nc3C(=O)N2C1.

What is the InChIKey of 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is BLQFSKZRTPQZBE-DTEKVQJOSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-16-8-18(6-5-7-29)9-17(2)22(16)38-23-20-21(24(35)34-10-19(36-4)11-37-26(20,34)3)31-25(32-23)33-28-12-27(13-28,14-28)15-30/h5-6,8-9,19H,10-14H2,1-4H3,(H,31,32,33)/b6-5+/t19-,26?,27?,28?/m1/s1.

What are the key properties of 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 512.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methoxy-2-methyl-8-oxo-3-oxa-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).