methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate

C24H17N3O5 — CID 10477606

IUPACmethyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
SMILESCOC(=O)C1=C[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H17N3O5/c1-32-24(31)15-11-14-17-18(23(30)26(22(17)29)12-7-3-2-4-8-12)19(15)27-20(14)25-16-10-6-5-9-13(16)21(27)28/h2-11,14,17-19H,1H3/t14-,17+,18+,19+/m0/s1
InChIKeyMXRVIVGYJRGAGB-JEDBISTDSA-N
MW427.42 g/mol
LogP1.95
Rot. Bonds2

About methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate

methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate (PubChem CID 10477606) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
PubChem CID10477606
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Namemethyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
SMILESCOC(=O)C1=C[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H17N3O5/c1-32-24(31)15-11-14-17-18(23(30)26(22(17)29)12-7-3-2-4-8-12)19(15)27-20(14)25-16-10-6-5-9-13(16)21(27)28/h2-11,14,17-19H,1H3/t14-,17+,18+,19+/m0/s1
InChIKeyMXRVIVGYJRGAGB-JEDBISTDSA-N
XLogP1.95
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate?
The IUPAC name of methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate (CID 10477606) is methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate.
What is the SMILES notation for methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate?
The canonical SMILES for methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate is COC(=O)C1=C[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate?
The InChIKey is MXRVIVGYJRGAGB-JEDBISTDSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-32-24(31)15-11-14-17-18(23(30)26(22(17)29)12-7-3-2-4-8-12)19(15)27-20(14)25-16-10-6-5-9-13(16)21(27)28/h2-11,14,17-19H,1H3/t14-,17+,18+,19+/m0/s1.
What are the key properties of methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate?
methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate is sourced from PubChem (CID 10477606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).