3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C27H26N6O4 — CID 177248078

About 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248078) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248078
• Molecular Formula: C27H26N6O4
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C1(C)O[C@@H](CO)CN1C2=O
• InChI: InChI=1S/C27H26N6O4/c1-15-7-17(5-4-6-28)8-16(2)21(15)36-22-19-20(23(35)33-9-18(10-34)37-25(19,33)3)30-24(31-22)32-27-11-26(12-27,13-27)14-29/h4-5,7-8,18,34H,9-13H2,1-3H3,(H,30,31,32)/b5-4+/t18-,25?,26?,27?/m1/s1
• InChIKey: LJHSUUYJHIVOPB-UMMWCQNLSA-N
• XLogP: 3.30
• TPSA: 144.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248078) is 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C1(C)O[C@@H](CO)CN1C2=O.

What is the InChIKey of 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is LJHSUUYJHIVOPB-UMMWCQNLSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-15-7-17(5-4-6-28)8-16(2)21(15)36-22-19-20(23(35)33-9-18(10-34)37-25(19,33)3)30-24(31-22)32-27-11-26(12-27,13-27)14-29/h4-5,7-8,18,34H,9-13H2,1-3H3,(H,30,31,32)/b5-4+/t18-,25?,26?,27?/m1/s1.

What are the key properties of 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 498.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).