4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C24H32N2O3 — CID 56679669

IUPAC4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1)[C@@H]23
InChIInChI=1S/C24H32N2O3/c27-22(14-13-18-7-2-1-3-8-18)26-17-19-9-5-15-25-16-6-10-20(24(19)25)21(26)11-4-12-23(28)29/h1-3,7-8,13-14,19-21,24H,4-6,9-12,15-17H2,(H,28,29)/b14-13+/t19-,20+,21+,24-/m0/s1
InChIKeyJAXFIRDYWRYOIP-AIZWVGSRSA-N
MW396.53 g/mol
LogP3.66
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56679669) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56679669
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1)[C@@H]23
InChIInChI=1S/C24H32N2O3/c27-22(14-13-18-7-2-1-3-8-18)26-17-19-9-5-15-25-16-6-10-20(24(19)25)21(26)11-4-12-23(28)29/h1-3,7-8,13-14,19-21,24H,4-6,9-12,15-17H2,(H,28,29)/b14-13+/t19-,20+,21+,24-/m0/s1
InChIKeyJAXFIRDYWRYOIP-AIZWVGSRSA-N
XLogP3.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56679669) is 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-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-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is JAXFIRDYWRYOIP-AIZWVGSRSA-N. The full InChI is InChI=1S/C24H32N2O3/c27-22(14-13-18-7-2-1-3-8-18)26-17-19-9-5-15-25-16-6-10-20(24(19)25)21(26)11-4-12-23(28)29/h1-3,7-8,13-14,19-21,24H,4-6,9-12,15-17H2,(H,28,29)/b14-13+/t19-,20+,21+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 396.53 g/mol, XLogP of 3.66, 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-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56679669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).