(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H28N2O3 — CID 124869737

IUPAC(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc([C@@H]2CCCN2C(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C24H28N2O3/c1-13-6-7-16(11-14(13)2)19-5-4-10-25(19)22(27)15(3)26-23(28)20-17-8-9-18(12-17)21(20)24(26)29/h6-9,11,15,17-21H,4-5,10,12H2,1-3H3/t15-,17-,18-,19-,20-,21-/m0/s1
InChIKeyZWSSAYUGPWTDOL-SFOIOBPVSA-N
MW392.50 g/mol
LogP3.16
Rot. Bonds3

About (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124869737) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124869737
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc([C@@H]2CCCN2C(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C24H28N2O3/c1-13-6-7-16(11-14(13)2)19-5-4-10-25(19)22(27)15(3)26-23(28)20-17-8-9-18(12-17)21(20)24(26)29/h6-9,11,15,17-21H,4-5,10,12H2,1-3H3/t15-,17-,18-,19-,20-,21-/m0/s1
InChIKeyZWSSAYUGPWTDOL-SFOIOBPVSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
1-[3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 92633130
1-[4-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92633620
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
(4R)-4-[(2S)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-1-methylpiperidin-2-one
CID 95585392
1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 166143768
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 95274537
[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 86852013
2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 95049623
1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 95585399
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124869737) is (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc([C@@H]2CCCN2C(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C.
What is the InChIKey of (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZWSSAYUGPWTDOL-SFOIOBPVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-13-6-7-16(11-14(13)2)19-5-4-10-25(19)22(27)15(3)26-23(28)20-17-8-9-18(12-17)21(20)24(26)29/h6-9,11,15,17-21H,4-5,10,12H2,1-3H3/t15-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 392.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124869737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).