13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

C22H17N3O4 — CID 10000270

IUPAC13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione
SMILESCOc1cc2[nH]c3c(-c4ccccc4C)nc4c(c3c2cc1OC)C(=O)NC4=O
InChIInChI=1S/C22H17N3O4/c1-10-6-4-5-7-11(10)18-19-16(17-20(24-18)22(27)25-21(17)26)12-8-14(28-2)15(29-3)9-13(12)23-19/h4-9,23H,1-3H3,(H,25,26,27)
InChIKeyURVLSCKYKYDXQV-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.59
Rot. Bonds3

About 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione (PubChem CID 10000270) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione.

Molecular Properties

Compound Name13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione
PubChem CID10000270
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione
SMILESCOc1cc2[nH]c3c(-c4ccccc4C)nc4c(c3c2cc1OC)C(=O)NC4=O
InChIInChI=1S/C22H17N3O4/c1-10-6-4-5-7-11(10)18-19-16(17-20(24-18)22(27)25-21(17)26)12-8-14(28-2)15(29-3)9-13(12)23-19/h4-9,23H,1-3H3,(H,25,26,27)
InChIKeyURVLSCKYKYDXQV-UHFFFAOYSA-N
XLogP3.59
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione?
The IUPAC name of 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione (CID 10000270) is 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione.
What is the SMILES notation for 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione?
The canonical SMILES for 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione is COc1cc2[nH]c3c(-c4ccccc4C)nc4c(c3c2cc1OC)C(=O)NC4=O.
What is the InChIKey of 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione?
The InChIKey is URVLSCKYKYDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-10-6-4-5-7-11(10)18-19-16(17-20(24-18)22(27)25-21(17)26)12-8-14(28-2)15(29-3)9-13(12)23-19/h4-9,23H,1-3H3,(H,25,26,27).
What are the key properties of 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione?
13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione has a molecular weight of 387.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dimethoxy-8-(2-methylphenyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione is sourced from PubChem (CID 10000270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).