6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C28H18N2O5 — CID 58721409

IUPAC6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2)cc1
InChIInChI=1S/C28H18N2O5/c1-15-3-7-17(8-4-15)35-18-9-5-16(6-10-18)30-27(33)21-13-11-19-23-20(26(32)29(2)25(19)31)12-14-22(24(21)23)28(30)34/h3-14H,1-2H3
InChIKeyFSEWAPGFGLPEOK-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.97
Rot. Bonds3

About 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 58721409) has the molecular formula C28H18N2O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID58721409
Molecular FormulaC28H18N2O5
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC Name6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2)cc1
InChIInChI=1S/C28H18N2O5/c1-15-3-7-17(8-4-15)35-18-9-5-16(6-10-18)30-27(33)21-13-11-19-23-20(26(32)29(2)25(19)31)12-14-22(24(21)23)28(30)34/h3-14H,1-2H3
InChIKeyFSEWAPGFGLPEOK-UHFFFAOYSA-N
XLogP4.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 58721409) is 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2)cc1.
What is the InChIKey of 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is FSEWAPGFGLPEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O5/c1-15-3-7-17(8-4-15)35-18-9-5-16(6-10-18)30-27(33)21-13-11-19-23-20(26(32)29(2)25(19)31)12-14-22(24(21)23)28(30)34/h3-14H,1-2H3.
What are the key properties of 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 462.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-13-[4-(4-methylphenoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 58721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).