10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate

C32H38N4O5 — CID 176943036

IUPAC10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)OCCN(C(=O)OCc2ccccc2)CC31
InChIInChI=1S/C32H38N4O5/c1-32(2,3)41-31(38)35-17-16-26-28-27(35)20-34(30(37)40-21-22-8-5-4-6-9-22)18-19-39-29(28)33-36(26)25-14-12-24(13-15-25)23-10-7-11-23/h4-6,8-9,12-15,23,27H,7,10-11,16-21H2,1-3H3
InChIKeyJYAYBXIEJAMXCB-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.01
Rot. Bonds4

About 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate

10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate (PubChem CID 176943036) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate.

Molecular Properties

Compound Name10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate
PubChem CID176943036
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)OCCN(C(=O)OCc2ccccc2)CC31
InChIInChI=1S/C32H38N4O5/c1-32(2,3)41-31(38)35-17-16-26-28-27(35)20-34(30(37)40-21-22-8-5-4-6-9-22)18-19-39-29(28)33-36(26)25-14-12-24(13-15-25)23-10-7-11-23/h4-6,8-9,12-15,23,27H,7,10-11,16-21H2,1-3H3
InChIKeyJYAYBXIEJAMXCB-UHFFFAOYSA-N
XLogP6.01
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate with MolForge

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Related Compounds

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benzyl 3-methylpyrrolidine-1-carboxylate;ethane
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benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate?
The IUPAC name of 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate (CID 176943036) is 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate.
What is the SMILES notation for 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate?
The canonical SMILES for 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate is CC(C)(C)OC(=O)N1CCc2c3c(nn2-c2ccc(C4CCC4)cc2)OCCN(C(=O)OCc2ccccc2)CC31.
What is the InChIKey of 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate?
The InChIKey is JYAYBXIEJAMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-32(2,3)41-31(38)35-17-16-26-28-27(35)20-34(30(37)40-21-22-8-5-4-6-9-22)18-19-39-29(28)33-36(26)25-14-12-24(13-15-25)23-10-7-11-23/h4-6,8-9,12-15,23,27H,7,10-11,16-21H2,1-3H3.
What are the key properties of 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate?
10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate has a molecular weight of 558.68 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-benzyl 7-O-tert-butyl 3-(4-cyclobutylphenyl)-13-oxa-2,3,7,10-tetrazatricyclo[6.5.1.04,14]tetradeca-1,4(14)-diene-7,10-dicarboxylate is sourced from PubChem (CID 176943036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).