ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C26H33N3O4 — CID 167066613

IUPACethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCCCCC(C)(C)C1Cn2nc3c(OC)cccc3c2-c2cc(=O)c(C(=O)OCC)cn21
InChIInChI=1S/C26H33N3O4/c1-6-8-9-13-26(3,4)22-16-29-24(17-11-10-12-21(32-5)23(17)27-29)19-14-20(30)18(15-28(19)22)25(31)33-7-2/h10-12,14-15,22H,6-9,13,16H2,1-5H3
InChIKeyYYBGXEJBZMHTRL-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.21
Rot. Bonds8

About ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 167066613) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID167066613
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCCCCC(C)(C)C1Cn2nc3c(OC)cccc3c2-c2cc(=O)c(C(=O)OCC)cn21
InChIInChI=1S/C26H33N3O4/c1-6-8-9-13-26(3,4)22-16-29-24(17-11-10-12-21(32-5)23(17)27-29)19-14-20(30)18(15-28(19)22)25(31)33-7-2/h10-12,14-15,22H,6-9,13,16H2,1-5H3
InChIKeyYYBGXEJBZMHTRL-UHFFFAOYSA-N
XLogP5.21
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 167066613) is ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is CCCCCC(C)(C)C1Cn2nc3c(OC)cccc3c2-c2cc(=O)c(C(=O)OCC)cn21.
What is the InChIKey of ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
The InChIKey is YYBGXEJBZMHTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-6-8-9-13-26(3,4)22-16-29-24(17-11-10-12-21(32-5)23(17)27-29)19-14-20(30)18(15-28(19)22)25(31)33-7-2/h10-12,14-15,22H,6-9,13,16H2,1-5H3.
What are the key properties of ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?
ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 167066613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).