(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H33N3O2+2 — CID 18532850

IUPAC(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]12
InChIInChI=1S/C28H31N3O2/c1-19-16-22-17-23(19)25-24(22)27(32)31(28(25)33)18-29-12-14-30(15-13-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,22-26H,12-15,17-18H2,1H3/p+2/t22-,23+,24+,25-/m0/s1
InChIKeyCLZOAZSQIINCJH-LIONHTAISA-P
MW443.59 g/mol
LogP0.71
Rot. Bonds5

About (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18532850) has the molecular formula C28H33N3O2+2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18532850
Molecular FormulaC28H33N3O2+2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]12
InChIInChI=1S/C28H31N3O2/c1-19-16-22-17-23(19)25-24(22)27(32)31(28(25)33)18-29-12-14-30(15-13-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,22-26H,12-15,17-18H2,1H3/p+2/t22-,23+,24+,25-/m0/s1
InChIKeyCLZOAZSQIINCJH-LIONHTAISA-P
XLogP0.71
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

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CID 2924797
N-benzyl-2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanamide
CID 2925838
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-1,2,3,4-tetrahydronaphthalen-1-ylacetamide
CID 3242710
3-[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 4544177
3-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5190925
1-Benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 5309856
(2S,4R)-1-[(3aS,4S,6aS)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139085
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 5190879
4-Benzyl-10-(benzylamino)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 4609485
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 4875874
3-[(4-Benzhydrylpiperazin-1-yl)methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 4968920

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18532850) is (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CLZOAZSQIINCJH-LIONHTAISA-P. The full InChI is InChI=1S/C28H31N3O2/c1-19-16-22-17-23(19)25-24(22)27(32)31(28(25)33)18-29-12-14-30(15-13-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16,22-26H,12-15,17-18H2,1H3/p+2/t22-,23+,24+,25-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 443.59 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).