(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione

C24H30N2O3 — CID 15977516

IUPAC(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione
SMILESC/C=C/C(=O)N1C(=O)C2(C)CC3(C)C[C@](C)(C2)[C@H]1N([C@@H](C)c1ccccc1)C3=O
InChIInChI=1S/C24H30N2O3/c1-6-10-18(27)26-19-22(3)13-23(4,15-24(5,14-22)21(26)29)20(28)25(19)16(2)17-11-8-7-9-12-17/h6-12,16,19H,13-15H2,1-5H3/b10-6+/t16-,19-,22+,23?,24?/m0/s1
InChIKeyAFDVHSGKQIJFLU-MVUDUCDHSA-N
MW394.52 g/mol
LogP4.06
Rot. Bonds3

About (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione

(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione (PubChem CID 15977516) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione.

Molecular Properties

Compound Name(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione
PubChem CID15977516
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione
SMILESC/C=C/C(=O)N1C(=O)C2(C)CC3(C)C[C@](C)(C2)[C@H]1N([C@@H](C)c1ccccc1)C3=O
InChIInChI=1S/C24H30N2O3/c1-6-10-18(27)26-19-22(3)13-23(4,15-24(5,14-22)21(26)29)20(28)25(19)16(2)17-11-8-7-9-12-17/h6-12,16,19H,13-15H2,1-5H3/b10-6+/t16-,19-,22+,23?,24?/m0/s1
InChIKeyAFDVHSGKQIJFLU-MVUDUCDHSA-N
XLogP4.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione?
The IUPAC name of (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione (CID 15977516) is (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione.
What is the SMILES notation for (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione?
The canonical SMILES for (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione is C/C=C/C(=O)N1C(=O)C2(C)CC3(C)C[C@](C)(C2)[C@H]1N([C@@H](C)c1ccccc1)C3=O.
What is the InChIKey of (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione?
The InChIKey is AFDVHSGKQIJFLU-MVUDUCDHSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-6-10-18(27)26-19-22(3)13-23(4,15-24(5,14-22)21(26)29)20(28)25(19)16(2)17-11-8-7-9-12-17/h6-12,16,19H,13-15H2,1-5H3/b10-6+/t16-,19-,22+,23?,24?/m0/s1.
What are the key properties of (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione?
(1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione has a molecular weight of 394.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,9R)-3-[(E)-but-2-enoyl]-1,7,9-trimethyl-5-[(1S)-1-phenylethyl]-3,5-diazatricyclo[5.3.1.04,9]undecane-2,6-dione is sourced from PubChem (CID 15977516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).