18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

C21H13N3O2 — CID 5330720

IUPAC18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5ccccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H13N3O2/c1-24-9-8-10-6-7-12-15(19(10)24)17-16(20(25)23-21(17)26)14-11-4-2-3-5-13(11)22-18(12)14/h2-9,22H,1H3,(H,23,25,26)
InChIKeySURAWNCCJQUSIR-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.85
Rot. Bonds

About 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330720) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330720
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5ccccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H13N3O2/c1-24-9-8-10-6-7-12-15(19(10)24)17-16(20(25)23-21(17)26)14-11-4-2-3-5-13(11)22-18(12)14/h2-9,22H,1H3,(H,23,25,26)
InChIKeySURAWNCCJQUSIR-UHFFFAOYSA-N
XLogP3.85
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330720) is 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is Cn1ccc2ccc3c4[nH]c5ccccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is SURAWNCCJQUSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c1-24-9-8-10-6-7-12-15(19(10)24)17-16(20(25)23-21(17)26)14-11-4-2-3-5-13(11)22-18(12)14/h2-9,22H,1H3,(H,23,25,26).
What are the key properties of 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 339.35 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).