ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate

C19H19NO5 — CID 132961915

IUPACethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C19H19NO5/c1-3-25-19(24)14-11(8-21)12-9-6-4-5-7-10(9)13(14)16-15(12)17(22)20(2)18(16)23/h4-8,11-16H,3H2,1-2H3/t11-,12+,13-,14+,15+,16-/m1/s1
InChIKeyMBZUFANBDODVRO-YUDUXTHKSA-N
MW341.36 g/mol
LogP1.11
Rot. Bonds3

About ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate

ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate (PubChem CID 132961915) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate
PubChem CID132961915
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C=O)[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C19H19NO5/c1-3-25-19(24)14-11(8-21)12-9-6-4-5-7-10(9)13(14)16-15(12)17(22)20(2)18(16)23/h4-8,11-16H,3H2,1-2H3/t11-,12+,13-,14+,15+,16-/m1/s1
InChIKeyMBZUFANBDODVRO-YUDUXTHKSA-N
XLogP1.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate?
The IUPAC name of ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate (CID 132961915) is ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate.
What is the SMILES notation for ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate?
The canonical SMILES for ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate is CCOC(=O)[C@H]1[C@H](C=O)[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate?
The InChIKey is MBZUFANBDODVRO-YUDUXTHKSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-25-19(24)14-11(8-21)12-9-6-4-5-7-10(9)13(14)16-15(12)17(22)20(2)18(16)23/h4-8,11-16H,3H2,1-2H3/t11-,12+,13-,14+,15+,16-/m1/s1.
What are the key properties of ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate?
ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8S,9S,13R,14R,15R)-15-formyl-11-methyl-10,12-dioxo-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-14-carboxylate is sourced from PubChem (CID 132961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).