CID 135979244

C25H26N15O4 — CID 135979244

IUPAC—
SMILES[CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1ccc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nn1
InChIInChI=1S/C25H26N15O4/c1-12-20(31-34-24-16(25(43)44-6)10-28-38(24)5)14(3)39(35-12)18-7-8-19(30-29-18)40-22(26)21(13(2)36-40)32-33-23-15(17(42)11-41)9-27-37(23)4/h7-10,41H,3,11,26H2,1-2,4-6H3/b33-32+,34-31+
InChIKeyVJIVORWSOUGYPU-XVUBHQJVSA-N
MW600.58 g/mol
LogP2.49
Rot. Bonds9

About CID 135979244

CID 135979244 (PubChem CID 135979244) has the molecular formula C25H26N15O4 and a molecular weight of 600.58 g/mol.

Molecular Properties

Compound NameCID 135979244
PubChem CID135979244
Molecular FormulaC25H26N15O4
Molecular Weight600.58 g/mol
Exact Mass600.23
IUPAC Name—
SMILES[CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1ccc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nn1
InChIInChI=1S/C25H26N15O4/c1-12-20(31-34-24-16(25(43)44-6)10-28-38(24)5)14(3)39(35-12)18-7-8-19(30-29-18)40-22(26)21(13(2)36-40)32-33-23-15(17(42)11-41)9-27-37(23)4/h7-10,41H,3,11,26H2,1-2,4-6H3/b33-32+,34-31+
InChIKeyVJIVORWSOUGYPU-XVUBHQJVSA-N
XLogP2.49
TPSA236.12 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze CID 135979244 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 CID 135979244?
The IUPAC name of CID 135979244 (CID 135979244) is not available.
What is the SMILES notation for CID 135979244?
The canonical SMILES for CID 135979244 is [CH2]c1c(/N=N/c2c(C(=O)OC)cnn2C)c(C)nn1-c1ccc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nn1.
What is the InChIKey of CID 135979244?
The InChIKey is VJIVORWSOUGYPU-XVUBHQJVSA-N. The full InChI is InChI=1S/C25H26N15O4/c1-12-20(31-34-24-16(25(43)44-6)10-28-38(24)5)14(3)39(35-12)18-7-8-19(30-29-18)40-22(26)21(13(2)36-40)32-33-23-15(17(42)11-41)9-27-37(23)4/h7-10,41H,3,11,26H2,1-2,4-6H3/b33-32+,34-31+.
What are the key properties of CID 135979244?
CID 135979244 has a molecular weight of 600.58 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135979244 is sourced from PubChem (CID 135979244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).