(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H25NO3 — CID 126970697

IUPAC(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CCc1ccccc1)[C@H]1C[C@H]2C[C@@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C25H25NO3/c27-21(12-11-16-7-3-1-4-8-16)19-13-18-14-20(19)23-22(18)24(28)26(25(23)29)15-17-9-5-2-6-10-17/h1-10,18-20,22-23H,11-15H2/t18-,19-,20-,22+,23-/m0/s1
InChIKeyUXBZHKJXAPEMDX-JQZONJITSA-N
MW387.48 g/mol
LogP3.65
Rot. Bonds6

About (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 126970697) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID126970697
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CCc1ccccc1)[C@H]1C[C@H]2C[C@@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C25H25NO3/c27-21(12-11-16-7-3-1-4-8-16)19-13-18-14-20(19)23-22(18)24(28)26(25(23)29)15-17-9-5-2-6-10-17/h1-10,18-20,22-23H,11-15H2/t18-,19-,20-,22+,23-/m0/s1
InChIKeyUXBZHKJXAPEMDX-JQZONJITSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-benzyl-4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2833385
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 2924797
N-benzyl-2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanamide
CID 2925838
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
2-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2906056
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
2-(1-phenylethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2932919
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
10-(1-Methylethylidene)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 3368647
4-Benzyl-10-(benzylamino)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 4609485

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 126970697) is (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CCc1ccccc1)[C@H]1C[C@H]2C[C@@H]1[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UXBZHKJXAPEMDX-JQZONJITSA-N. The full InChI is InChI=1S/C25H25NO3/c27-21(12-11-16-7-3-1-4-8-16)19-13-18-14-20(19)23-22(18)24(28)26(25(23)29)15-17-9-5-2-6-10-17/h1-10,18-20,22-23H,11-15H2/t18-,19-,20-,22+,23-/m0/s1.
What are the key properties of (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 387.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S)-4-benzyl-8-(3-phenylpropanoyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 126970697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).