2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone

C25H12N2O4 — CID 87451588

IUPAC2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone
SMILESCc1c2c(=O)[nH]c(=O)c2c2c3c(=O)[nH]c(=O)c3cc3c4cccc5cccc(c1c32)c54
InChIInChI=1S/C25H12N2O4/c1-9-15-12-7-3-5-10-4-2-6-11(17(10)12)13-8-14-19(24(30)26-22(14)28)20(18(13)15)21-16(9)23(29)27-25(21)31/h2-8H,1H3,(H,26,28,30)(H,27,29,31)
InChIKeyYOCNXMRPUHBOAC-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.32
Rot. Bonds

About 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone

2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone (PubChem CID 87451588) has the molecular formula C25H12N2O4 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone.

Molecular Properties

Compound Name2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone
PubChem CID87451588
Molecular FormulaC25H12N2O4
Molecular Weight404.38 g/mol
Exact Mass404.08
IUPAC Name2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone
SMILESCc1c2c(=O)[nH]c(=O)c2c2c3c(=O)[nH]c(=O)c3cc3c4cccc5cccc(c1c32)c54
InChIInChI=1S/C25H12N2O4/c1-9-15-12-7-3-5-10-4-2-6-11(17(10)12)13-8-14-19(24(30)26-22(14)28)20(18(13)15)21-16(9)23(29)27-25(21)31/h2-8H,1H3,(H,26,28,30)(H,27,29,31)
InChIKeyYOCNXMRPUHBOAC-UHFFFAOYSA-N
XLogP3.32
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone 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-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone?
The IUPAC name of 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone (CID 87451588) is 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone.
What is the SMILES notation for 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone?
The canonical SMILES for 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone is Cc1c2c(=O)[nH]c(=O)c2c2c3c(=O)[nH]c(=O)c3cc3c4cccc5cccc(c1c32)c54.
What is the InChIKey of 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone?
The InChIKey is YOCNXMRPUHBOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12N2O4/c1-9-15-12-7-3-5-10-4-2-6-11(17(10)12)13-8-14-19(24(30)26-22(14)28)20(18(13)15)21-16(9)23(29)27-25(21)31/h2-8H,1H3,(H,26,28,30)(H,27,29,31).
What are the key properties of 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone?
2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone has a molecular weight of 404.38 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone is sourced from PubChem (CID 87451588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).