5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C21H11N3O3 — CID 52948328

IUPAC5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O
InChIInChI=1S/C21H11N3O3/c1-9-3-2-4-14-17(9)22-18-10-5-6-11-16-12(20(26)23-19(11)25)7-8-13(15(10)16)21(27)24(14)18/h2-8H,1H3,(H,23,25,26)
InChIKeyPHLZVDRNWYEEKR-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.78
Rot. Bonds

About 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 52948328) has the molecular formula C21H11N3O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID52948328
Molecular FormulaC21H11N3O3
Molecular Weight353.34 g/mol
Exact Mass353.08
IUPAC Name5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O
InChIInChI=1S/C21H11N3O3/c1-9-3-2-4-14-17(9)22-18-10-5-6-11-16-12(20(26)23-19(11)25)7-8-13(15(10)16)21(27)24(14)18/h2-8H,1H3,(H,23,25,26)
InChIKeyPHLZVDRNWYEEKR-UHFFFAOYSA-N
XLogP2.78
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 52948328) is 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is Cc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O.
What is the InChIKey of 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is PHLZVDRNWYEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O3/c1-9-3-2-4-14-17(9)22-18-10-5-6-11-16-12(20(26)23-19(11)25)7-8-13(15(10)16)21(27)24(14)18/h2-8H,1H3,(H,23,25,26).
What are the key properties of 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 353.34 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 52948328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).