4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid

C23H26N2O2 — CID 133112340

IUPAC4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C23H26N2O2/c26-23(27)19-8-6-16(7-9-19)14-25-15-20(17-4-2-1-3-5-17)22-21(25)18-10-12-24(22)13-11-18/h1-9,18,20-22H,10-15H2,(H,26,27)/t20-,21+,22+/m1/s1
InChIKeySMQQUWJQZYASGG-FSSWDIPSSA-N
MW362.47 g/mol
LogP3.45
Rot. Bonds4

About 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid

4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid (PubChem CID 133112340) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
PubChem CID133112340
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cc1
InChIInChI=1S/C23H26N2O2/c26-23(27)19-8-6-16(7-9-19)14-25-15-20(17-4-2-1-3-5-17)22-21(25)18-10-12-24(22)13-11-18/h1-9,18,20-22H,10-15H2,(H,26,27)/t20-,21+,22+/m1/s1
InChIKeySMQQUWJQZYASGG-FSSWDIPSSA-N
XLogP3.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-N-propylpyrimidin-2-amine
CID 56866142
ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
CID 56889892
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid (CID 133112340) is 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cc1.
What is the InChIKey of 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid?
The InChIKey is SMQQUWJQZYASGG-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-23(27)19-8-6-16(7-9-19)14-25-15-20(17-4-2-1-3-5-17)22-21(25)18-10-12-24(22)13-11-18/h1-9,18,20-22H,10-15H2,(H,26,27)/t20-,21+,22+/m1/s1.
What are the key properties of 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid?
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid is sourced from PubChem (CID 133112340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).