[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate

C30H23N3O5 — CID 4236751

IUPAC[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C30H23N3O5/c1-16-8-10-18(11-9-16)29(36)38-19-14-12-17(13-15-19)22-23-25(20-6-4-5-7-21(20)26(23)34)31-27-24(22)28(35)33(3)30(37)32(27)2/h4-15,22,31H,1-3H3
InChIKeyYFHIJJMAMGDNKX-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.78
Rot. Bonds3

About [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate

[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate (PubChem CID 4236751) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
PubChem CID4236751
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1
InChIInChI=1S/C30H23N3O5/c1-16-8-10-18(11-9-16)29(36)38-19-14-12-17(13-15-19)22-23-25(20-6-4-5-7-21(20)26(23)34)31-27-24(22)28(35)33(3)30(37)32(27)2/h4-15,22,31H,1-3H3
InChIKeyYFHIJJMAMGDNKX-UHFFFAOYSA-N
XLogP3.78
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate (CID 4236751) is [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate?
The InChIKey is YFHIJJMAMGDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/c1-16-8-10-18(11-9-16)29(36)38-19-14-12-17(13-15-19)22-23-25(20-6-4-5-7-21(20)26(23)34)31-27-24(22)28(35)33(3)30(37)32(27)2/h4-15,22,31H,1-3H3.
What are the key properties of [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate?
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate has a molecular weight of 505.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 4236751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).