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

C22H32N2O3 — CID 56663324

IUPAC4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCC[N+]3([O-])CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H32N2O3/c25-21(26)12-4-11-20-19-10-6-14-24(27)13-5-9-18(22(19)24)16-23(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-,24?/m0/s1
InChIKeyGSSHMZUWXVVKBL-RZQKWFAGSA-N
MW372.51 g/mol
LogP3.63
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56663324) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56663324
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCC[N+]3([O-])CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H32N2O3/c25-21(26)12-4-11-20-19-10-6-14-24(27)13-5-9-18(22(19)24)16-23(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-,24?/m0/s1
InChIKeyGSSHMZUWXVVKBL-RZQKWFAGSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56663324) is 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@@H]1[C@H]2CCC[N+]3([O-])CCC[C@@H](CN1Cc1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is GSSHMZUWXVVKBL-RZQKWFAGSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-21(26)12-4-11-20-19-10-6-14-24(27)13-5-9-18(22(19)24)16-23(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-,24?/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.63, 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-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56663324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).