2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

C29H12N4O — CID 153149861

IUPAC2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccc3ccccc3c2-c2c1nnc1c2C(=O)c2ccc3ccccc3c2-1
InChIInChI=1S/C29H12N4O/c30-13-17(14-31)22-20-11-9-15-5-1-3-7-18(15)23(20)25-26-28(33-32-27(22)25)24-19-8-4-2-6-16(19)10-12-21(24)29(26)34/h1-12H
InChIKeyWAGMATAVVDGCHE-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.82
Rot. Bonds

About 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (PubChem CID 153149861) has the molecular formula C29H12N4O and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
PubChem CID153149861
Molecular FormulaC29H12N4O
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2ccc3ccccc3c2-c2c1nnc1c2C(=O)c2ccc3ccccc3c2-1
InChIInChI=1S/C29H12N4O/c30-13-17(14-31)22-20-11-9-15-5-1-3-7-18(15)23(20)25-26-28(33-32-27(22)25)24-19-8-4-2-6-16(19)10-12-21(24)29(26)34/h1-12H
InChIKeyWAGMATAVVDGCHE-UHFFFAOYSA-N
XLogP5.82
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The IUPAC name of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (CID 153149861) is 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.
What is the SMILES notation for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The canonical SMILES for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is N#CC(C#N)=C1c2ccc3ccccc3c2-c2c1nnc1c2C(=O)c2ccc3ccccc3c2-1.
What is the InChIKey of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The InChIKey is WAGMATAVVDGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12N4O/c30-13-17(14-31)22-20-11-9-15-5-1-3-7-18(15)23(20)25-26-28(33-32-27(22)25)24-19-8-4-2-6-16(19)10-12-21(24)29(26)34/h1-12H.
What are the key properties of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile has a molecular weight of 432.44 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is sourced from PubChem (CID 153149861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).