3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid

C26H30N2O3 — CID 164691219

IUPAC3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)c1
InChIInChI=1S/C26H30N2O3/c29-25-11-5-10-23-21-14-22(24(28(23)25)13-18-6-2-1-3-7-18)17-27(16-21)15-19-8-4-9-20(12-19)26(30)31/h1-4,6-9,12,21-24H,5,10-11,13-17H2,(H,30,31)/t21-,22+,23+,24+/m1/s1
InChIKeyHGCWUGWTSWAGAE-SBFWRKJZSA-N
MW418.54 g/mol
LogP3.83
Rot. Bonds5

About 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid

3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid (PubChem CID 164691219) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
PubChem CID164691219
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)c1
InChIInChI=1S/C26H30N2O3/c29-25-11-5-10-23-21-14-22(24(28(23)25)13-18-6-2-1-3-7-18)17-27(16-21)15-19-8-4-9-20(12-19)26(30)31/h1-4,6-9,12,21-24H,5,10-11,13-17H2,(H,30,31)/t21-,22+,23+,24+/m1/s1
InChIKeyHGCWUGWTSWAGAE-SBFWRKJZSA-N
XLogP3.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid (CID 164691219) is 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)c1.
What is the InChIKey of 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid?
The InChIKey is HGCWUGWTSWAGAE-SBFWRKJZSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-25-11-5-10-23-21-14-22(24(28(23)25)13-18-6-2-1-3-7-18)17-27(16-21)15-19-8-4-9-20(12-19)26(30)31/h1-4,6-9,12,21-24H,5,10-11,13-17H2,(H,30,31)/t21-,22+,23+,24+/m1/s1.
What are the key properties of 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid?
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid is sourced from PubChem (CID 164691219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).