14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate

C23H25N3O8 — CID 16759804

IUPAC14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
SMILESCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC
InChIInChI=1S/C23H25N3O8/c1-6-34-22(30)26-14(18(27)31-3)11-23-12-9-7-8-10-13(12)25(2)17(23)15(19(28)32-4)16(20(29)33-5)24-21(23)26/h7-10,14,17H,6,11H2,1-5H3/t14-,17-,23-/m0/s1
InChIKeyIADBSYLLQNLZJS-GJYADEQXSA-N
MW471.47 g/mol
LogP1.16
Rot. Bonds4

About 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate

14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate (PubChem CID 16759804) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate.

Molecular Properties

Compound Name14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
PubChem CID16759804
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
SMILESCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC
InChIInChI=1S/C23H25N3O8/c1-6-34-22(30)26-14(18(27)31-3)11-23-12-9-7-8-10-13(12)25(2)17(23)15(19(28)32-4)16(20(29)33-5)24-21(23)26/h7-10,14,17H,6,11H2,1-5H3/t14-,17-,23-/m0/s1
InChIKeyIADBSYLLQNLZJS-GJYADEQXSA-N
XLogP1.16
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate?
The IUPAC name of 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate (CID 16759804) is 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate.
What is the SMILES notation for 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate?
The canonical SMILES for 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate is CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC.
What is the InChIKey of 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate?
The InChIKey is IADBSYLLQNLZJS-GJYADEQXSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-6-34-22(30)26-14(18(27)31-3)11-23-12-9-7-8-10-13(12)25(2)17(23)15(19(28)32-4)16(20(29)33-5)24-21(23)26/h7-10,14,17H,6,11H2,1-5H3/t14-,17-,23-/m0/s1.
What are the key properties of 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate?
14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate has a molecular weight of 471.47 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate is sourced from PubChem (CID 16759804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).