6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C21H13N3O3 — CID 5330739

IUPAC6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)[nH]c1c3ccc4cc[nH]c4c3c3c(c21)C(=O)NC3=O
InChIInChI=1S/C21H13N3O3/c1-27-10-3-5-11-13(8-10)23-19-12-4-2-9-6-7-22-18(9)15(12)17-16(14(11)19)20(25)24-21(17)26/h2-8,22-23H,1H3,(H,24,25,26)
InChIKeyZSGIVPVGKNDZFX-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.85
Rot. Bonds1

About 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330739) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330739
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c(c1)[nH]c1c3ccc4cc[nH]c4c3c3c(c21)C(=O)NC3=O
InChIInChI=1S/C21H13N3O3/c1-27-10-3-5-11-13(8-10)23-19-12-4-2-9-6-7-22-18(9)15(12)17-16(14(11)19)20(25)24-21(17)26/h2-8,22-23H,1H3,(H,24,25,26)
InChIKeyZSGIVPVGKNDZFX-UHFFFAOYSA-N
XLogP3.85
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330739) is 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is COc1ccc2c(c1)[nH]c1c3ccc4cc[nH]c4c3c3c(c21)C(=O)NC3=O.
What is the InChIKey of 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is ZSGIVPVGKNDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c1-27-10-3-5-11-13(8-10)23-19-12-4-2-9-6-7-22-18(9)15(12)17-16(14(11)19)20(25)24-21(17)26/h2-8,22-23H,1H3,(H,24,25,26).
What are the key properties of 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 355.35 g/mol, XLogP of 3.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).