23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

C22H17N3O3 — CID 163434113

IUPAC23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
SMILESCOc1c2n(c3ccccc13)C1C(=O)N(C)C(=O)C1c1c-2[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3/c1-24-21(26)16-15-11-7-3-5-9-13(11)23-17(15)19-20(28-2)12-8-4-6-10-14(12)25(19)18(16)22(24)27/h3-10,16,18,23H,1-2H3
InChIKeyASZIDGVWTQJUPO-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.44
Rot. Bonds1

About 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione (PubChem CID 163434113) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione.

Molecular Properties

Compound Name23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
PubChem CID163434113
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
SMILESCOc1c2n(c3ccccc13)C1C(=O)N(C)C(=O)C1c1c-2[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3/c1-24-21(26)16-15-11-7-3-5-9-13(11)23-17(15)19-20(28-2)12-8-4-6-10-14(12)25(19)18(16)22(24)27/h3-10,16,18,23H,1-2H3
InChIKeyASZIDGVWTQJUPO-UHFFFAOYSA-N
XLogP3.44
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The IUPAC name of 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione (CID 163434113) is 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione.
What is the SMILES notation for 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The canonical SMILES for 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione is COc1c2n(c3ccccc13)C1C(=O)N(C)C(=O)C1c1c-2[nH]c2ccccc12.
What is the InChIKey of 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The InChIKey is ASZIDGVWTQJUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-24-21(26)16-15-11-7-3-5-9-13(11)23-17(15)19-20(28-2)12-8-4-6-10-14(12)25(19)18(16)22(24)27/h3-10,16,18,23H,1-2H3.
What are the key properties of 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione?
23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione has a molecular weight of 371.40 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione is sourced from PubChem (CID 163434113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).