naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

C21H21N3O5 — CID 126460530

IUPACnaphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILESO=C(Oc1cccc2ccccc12)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C21H21N3O5/c25-14-10-16-19(26)23-9-8-22(12-17(23)20(27)24(16)11-14)21(28)29-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,14,16-17,25H,8-12H2/t14-,16+,17-/m1/s1
InChIKeyCEHGFFFHGHTHDI-HYVNUMGLSA-N
MW395.42 g/mol
LogP0.83
Rot. Bonds1

About naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate (PubChem CID 126460530) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
PubChem CID126460530
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namenaphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILESO=C(Oc1cccc2ccccc12)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C21H21N3O5/c25-14-10-16-19(26)23-9-8-22(12-17(23)20(27)24(16)11-14)21(28)29-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,14,16-17,25H,8-12H2/t14-,16+,17-/m1/s1
InChIKeyCEHGFFFHGHTHDI-HYVNUMGLSA-N
XLogP0.83
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The IUPAC name of naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate (CID 126460530) is naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate.
What is the SMILES notation for naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The canonical SMILES for naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate is O=C(Oc1cccc2ccccc12)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1.
What is the InChIKey of naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
The InChIKey is CEHGFFFHGHTHDI-HYVNUMGLSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-14-10-16-19(26)23-9-8-22(12-17(23)20(27)24(16)11-14)21(28)29-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,14,16-17,25H,8-12H2/t14-,16+,17-/m1/s1.
What are the key properties of naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate?
naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate is sourced from PubChem (CID 126460530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).