3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile

C32H40N2O7 — CID 74960271

About 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile

3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile (PubChem CID 74960271) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile.

Molecular Properties

• Compound Name: 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile
• PubChem CID: 74960271
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile
• SMILES: C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4OCCC(CC(C1)O2)O4)OC(C(C)=CC#N)C3C
• InChI: InChI=1S/C32H40N2O7/c1-19-15-23-7-5-10-29(35)41-31-21(3)27(40-30(22(31)4)20(2)11-13-33)8-6-9-28-34-26(18-37-28)32-36-14-12-24(39-32)17-25(16-19)38-23/h5-6,9-11,18,21-25,27,30-32H,1,7-8,12,14-17H2,2-4H3
• InChIKey: UQZRODFNAOBGCU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The IUPAC name of 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile (CID 74960271) is 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile.

What is the SMILES notation for 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The canonical SMILES for 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile is C=C1CC2CC=CC(=O)OC3C(C)C(CC=Cc4nc(co4)C4OCCC(CC(C1)O2)O4)OC(C(C)=CC#N)C3C.

What is the InChIKey of 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

The InChIKey is UQZRODFNAOBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-19-15-23-7-5-10-29(35)41-31-21(3)27(40-30(22(31)4)20(2)11-13-33)8-6-9-28-34-26(18-37-28)32-36-14-12-24(39-32)17-25(16-19)38-23/h5-6,9-11,18,21-25,27,30-32H,1,7-8,12,14-17H2,2-4H3.

What are the key properties of 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile?

3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile has a molecular weight of 564.68 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl)but-2-enenitrile is sourced from PubChem (CID 74960271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).