16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione

C25H19N3O4 — CID 25070295

IUPAC16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)C(O)CC3
InChIInChI=1S/C25H19N3O4/c29-16-9-10-27-14-7-3-1-5-12(14)18-20-21(25(32)26-24(20)31)19-13-6-2-4-8-15(13)28(11-17(16)30)23(19)22(18)27/h1-8,16-17,29-30H,9-11H2,(H,26,31,32)
InChIKeyUVJFVMZVICCYGP-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.91
Rot. Bonds

About 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione

16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione (PubChem CID 25070295) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione.

Molecular Properties

Compound Name16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione
PubChem CID25070295
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)C(O)CC3
InChIInChI=1S/C25H19N3O4/c29-16-9-10-27-14-7-3-1-5-12(14)18-20-21(25(32)26-24(20)31)19-13-6-2-4-8-15(13)28(11-17(16)30)23(19)22(18)27/h1-8,16-17,29-30H,9-11H2,(H,26,31,32)
InChIKeyUVJFVMZVICCYGP-UHFFFAOYSA-N
XLogP2.91
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione 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 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione?
The IUPAC name of 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione (CID 25070295) is 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione.
What is the SMILES notation for 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione?
The canonical SMILES for 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione is O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)C(O)CC3.
What is the InChIKey of 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione?
The InChIKey is UVJFVMZVICCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-16-9-10-27-14-7-3-1-5-12(14)18-20-21(25(32)26-24(20)31)19-13-6-2-4-8-15(13)28(11-17(16)30)23(19)22(18)27/h1-8,16-17,29-30H,9-11H2,(H,26,31,32).
What are the key properties of 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione?
16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione has a molecular weight of 425.44 g/mol, XLogP of 2.91, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione is sourced from PubChem (CID 25070295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).