15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate

C28H30N2O5 — CID 102258390

IUPAC15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C1CC(=O)C(CCN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30-21-12-8-7-11-20(21)25-22-16-24(31)19(15-23(25)30)13-14-29(22)26(32)34-17-18-9-5-4-6-10-18/h4-12,19,22H,13-17H2,1-3H3
InChIKeyXFELGYFUAIJAJU-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.64
Rot. Bonds2

About 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate

15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate (PubChem CID 102258390) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate.

Molecular Properties

Compound Name15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
PubChem CID102258390
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C1CC(=O)C(CCN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30-21-12-8-7-11-20(21)25-22-16-24(31)19(15-23(25)30)13-14-29(22)26(32)34-17-18-9-5-4-6-10-18/h4-12,19,22H,13-17H2,1-3H3
InChIKeyXFELGYFUAIJAJU-UHFFFAOYSA-N
XLogP5.64
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate with MolForge

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Related Compounds

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tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate?
The IUPAC name of 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate (CID 102258390) is 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate.
What is the SMILES notation for 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate?
The canonical SMILES for 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C1CC(=O)C(CCN1C(=O)OCc1ccccc1)C2.
What is the InChIKey of 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate?
The InChIKey is XFELGYFUAIJAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30-21-12-8-7-11-20(21)25-22-16-24(31)19(15-23(25)30)13-14-29(22)26(32)34-17-18-9-5-4-6-10-18/h4-12,19,22H,13-17H2,1-3H3.
What are the key properties of 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate?
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate is sourced from PubChem (CID 102258390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).