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

C22H30N2O3 — CID 56675575

IUPAC4-[(5R,6S,9S,13S)-7-benzoyl-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](CN1C(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C22H30N2O3/c25-20(26)12-4-11-19-18-10-6-14-23-13-5-9-17(21(18)23)15-24(19)22(27)16-7-2-1-3-8-16/h1-3,7-8,17-19,21H,4-6,9-15H2,(H,25,26)/t17-,18+,19-,21-/m0/s1
InChIKeyOXPVGBYDQUCGMX-JTJHWIPRSA-N
MW370.49 g/mol
LogP3.26
Rot. Bonds5

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

4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56675575) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56675575
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name4-[(5R,6S,9S,13S)-7-benzoyl-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](CN1C(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C22H30N2O3/c25-20(26)12-4-11-19-18-10-6-14-23-13-5-9-17(21(18)23)15-24(19)22(27)16-7-2-1-3-8-16/h1-3,7-8,17-19,21H,4-6,9-15H2,(H,25,26)/t17-,18+,19-,21-/m0/s1
InChIKeyOXPVGBYDQUCGMX-JTJHWIPRSA-N
XLogP3.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56675575) is 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-benzoyl-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](CN1C(=O)c1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is OXPVGBYDQUCGMX-JTJHWIPRSA-N. The full InChI is InChI=1S/C22H30N2O3/c25-20(26)12-4-11-19-18-10-6-14-23-13-5-9-17(21(18)23)15-24(19)22(27)16-7-2-1-3-8-16/h1-3,7-8,17-19,21H,4-6,9-15H2,(H,25,26)/t17-,18+,19-,21-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 370.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56675575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).