4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one

C20H27N3O2 — CID 119638157

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)N3CCC4CCC(C3)N4)CC2=O)c1C
InChIInChI=1S/C20H27N3O2/c1-13-4-3-5-18(14(13)2)23-11-15(10-19(23)24)20(25)22-9-8-16-6-7-17(12-22)21-16/h3-5,15-17,21H,6-12H2,1-2H3
InChIKeyZKIWJMIYRIFOET-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.01
Rot. Bonds2

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one (PubChem CID 119638157) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
PubChem CID119638157
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)N3CCC4CCC(C3)N4)CC2=O)c1C
InChIInChI=1S/C20H27N3O2/c1-13-4-3-5-18(14(13)2)23-11-15(10-19(23)24)20(25)22-9-8-16-6-7-17(12-22)21-16/h3-5,15-17,21H,6-12H2,1-2H3
InChIKeyZKIWJMIYRIFOET-UHFFFAOYSA-N
XLogP2.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride
CID 119635548
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119638509
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119636918
(4R)-1-(2,3-dimethylphenyl)-4-[(2R)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 37033772
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129468641
1-(5-chloro-2-methoxyphenyl)-4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyrrolidin-2-one
CID 119636314
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one (CID 119638157) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(C(=O)N3CCC4CCC(C3)N4)CC2=O)c1C.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is ZKIWJMIYRIFOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-4-3-5-18(14(13)2)23-11-15(10-19(23)24)20(25)22-9-8-16-6-7-17(12-22)21-16/h3-5,15-17,21H,6-12H2,1-2H3.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 341.45 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 119638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).