methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate

C26H36FN3O5 — CID 174306933

IUPACmethyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)OC1(C)CC2CC(C)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C2)C1
InChIInChI=1S/C26H36FN3O5/c1-16-7-18-10-25(3,35-24(33)29-17(2)23(32)34-4)15-26(9-16,11-18)28-12-22(31)30-13-19-5-6-21(27)8-20(19)14-30/h5-6,8,16-18,28H,7,9-15H2,1-4H3,(H,29,33)
InChIKeyOMUGMAUGAFMKHY-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate

methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate (PubChem CID 174306933) has the molecular formula C26H36FN3O5 and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate
PubChem CID174306933
Molecular FormulaC26H36FN3O5
Molecular Weight489.59 g/mol
Exact Mass489.26
IUPAC Namemethyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)OC1(C)CC2CC(C)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C2)C1
InChIInChI=1S/C26H36FN3O5/c1-16-7-18-10-25(3,35-24(33)29-17(2)23(32)34-4)15-26(9-16,11-18)28-12-22(31)30-13-19-5-6-21(27)8-20(19)14-30/h5-6,8,16-18,28H,7,9-15H2,1-4H3,(H,29,33)
InChIKeyOMUGMAUGAFMKHY-UHFFFAOYSA-N
XLogP3.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate (CID 174306933) is methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate is COC(=O)C(C)NC(=O)OC1(C)CC2CC(C)CC(NCC(=O)N3Cc4ccc(F)cc4C3)(C2)C1.
What is the InChIKey of methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate?
The InChIKey is OMUGMAUGAFMKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5/c1-16-7-18-10-25(3,35-24(33)29-17(2)23(32)34-4)15-26(9-16,11-18)28-12-22(31)30-13-19-5-6-21(27)8-20(19)14-30/h5-6,8,16-18,28H,7,9-15H2,1-4H3,(H,29,33).
What are the key properties of methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate?
methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate has a molecular weight of 489.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate is sourced from PubChem (CID 174306933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).