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

C32H27N3O5 — CID 123989873

IUPAC[5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC=CC(C3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)C43)=CCC2)cc1
InChIInChI=1S/C32H27N3O5/c1-18-14-16-20(17-15-18)31(38)40-21-10-6-8-19(9-7-11-21)24-25-27(22-12-4-5-13-23(22)28(25)36)33-29-26(24)30(37)35(3)32(39)34(29)2/h4-6,8-10,12-17,24-25H,7,11H2,1-3H3
InChIKeyJJQFUMZQMUDTNI-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.44
Rot. Bonds3

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

[5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate (PubChem CID 123989873) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate
PubChem CID123989873
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name[5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC=CC(C3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)C43)=CCC2)cc1
InChIInChI=1S/C32H27N3O5/c1-18-14-16-20(17-15-18)31(38)40-21-10-6-8-19(9-7-11-21)24-25-27(22-12-4-5-13-23(22)28(25)36)33-29-26(24)30(37)35(3)32(39)34(29)2/h4-6,8-10,12-17,24-25H,7,11H2,1-3H3
InChIKeyJJQFUMZQMUDTNI-UHFFFAOYSA-N
XLogP4.44
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate?
The IUPAC name of [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate (CID 123989873) is [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate.
What is the SMILES notation for [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate?
The canonical SMILES for [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2=CC=CC(C3c4c(n(C)c(=O)n(C)c4=O)N=C4c5ccccc5C(=O)C43)=CCC2)cc1.
What is the InChIKey of [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate?
The InChIKey is JJQFUMZQMUDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-18-14-16-20(17-15-18)31(38)40-21-10-6-8-19(9-7-11-21)24-25-27(22-12-4-5-13-23(22)28(25)36)33-29-26(24)30(37)35(3)32(39)34(29)2/h4-6,8-10,12-17,24-25H,7,11H2,1-3H3.
What are the key properties of [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate?
[5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate has a molecular weight of 533.58 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)cycloocta-1,3,5-trien-1-yl] 4-methylbenzoate is sourced from PubChem (CID 123989873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).