1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione

C25H19N3O2 — CID 5330666

IUPAC1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3
InChIInChI=1S/C25H19N3O2/c29-24-19-17-14-9-3-4-11-16(14)26-21(17)23-18(20(19)25(30)27-24)15-10-6-8-13-7-2-1-5-12-28(23)22(13)15/h3-4,6,8-11,26H,1-2,5,7,12H2,(H,27,29,30)
InChIKeyUQRXMJGMOCZYJK-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.04
Rot. Bonds

About 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione

1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione (PubChem CID 5330666) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione.

Molecular Properties

Compound Name1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione
PubChem CID5330666
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3
InChIInChI=1S/C25H19N3O2/c29-24-19-17-14-9-3-4-11-16(14)26-21(17)23-18(20(19)25(30)27-24)15-10-6-8-13-7-2-1-5-12-28(23)22(13)15/h3-4,6,8-11,26H,1-2,5,7,12H2,(H,27,29,30)
InChIKeyUQRXMJGMOCZYJK-UHFFFAOYSA-N
XLogP5.04
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione?
The IUPAC name of 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione (CID 5330666) is 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione.
What is the SMILES notation for 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione?
The canonical SMILES for 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3.
What is the InChIKey of 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione?
The InChIKey is UQRXMJGMOCZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c29-24-19-17-14-9-3-4-11-16(14)26-21(17)23-18(20(19)25(30)27-24)15-10-6-8-13-7-2-1-5-12-28(23)22(13)15/h3-4,6,8-11,26H,1-2,5,7,12H2,(H,27,29,30).
What are the key properties of 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione?
1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione has a molecular weight of 393.45 g/mol, XLogP of 5.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,14-triazaheptacyclo[16.9.1.02,17.03,11.05,10.012,16.022,28]octacosa-2,5,7,9,11,16,18,20,22(28)-nonaene-13,15-dione is sourced from PubChem (CID 5330666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).