4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H32N2O2 — CID 56670182

IUPAC4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H32N2O2/c25-21(26)12-4-11-20-19-10-6-14-23-13-5-9-18(22(19)23)16-24(20)15-17-7-2-1-3-8-17/h1-3,7-8,18-20,22H,4-6,9-16H2,(H,25,26)/t18-,19+,20+,22-/m0/s1
InChIKeyFXQCBKMSWKCUDG-HIUFNZKISA-N
MW356.51 g/mol
LogP3.62
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56670182) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56670182
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H32N2O2/c25-21(26)12-4-11-20-19-10-6-14-23-13-5-9-18(22(19)23)16-24(20)15-17-7-2-1-3-8-17/h1-3,7-8,18-20,22H,4-6,9-16H2,(H,25,26)/t18-,19+,20+,22-/m0/s1
InChIKeyFXQCBKMSWKCUDG-HIUFNZKISA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56670182) is 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is FXQCBKMSWKCUDG-HIUFNZKISA-N. The full InChI is InChI=1S/C22H32N2O2/c25-21(26)12-4-11-20-19-10-6-14-23-13-5-9-18(22(19)23)16-24(20)15-17-7-2-1-3-8-17/h1-3,7-8,18-20,22H,4-6,9-16H2,(H,25,26)/t18-,19+,20+,22-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 356.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56670182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).