4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride

C20H28ClN3O3 — CID 119636918

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-13-3-6-18(26-2)17(9-13)23-11-14(10-19(23)24)20(25)22-8-7-15-4-5-16(12-22)21-15;/h3,6,9,14-16,21H,4-5,7-8,10-12H2,1-2H3;1H
InChIKeyICXIDBAQHNYGPL-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.13
Rot. Bonds3

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119636918) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119636918
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-13-3-6-18(26-2)17(9-13)23-11-14(10-19(23)24)20(25)22-8-7-15-4-5-16(12-22)21-15;/h3,6,9,14-16,21H,4-5,7-8,10-12H2,1-2H3;1H
InChIKeyICXIDBAQHNYGPL-UHFFFAOYSA-N
XLogP2.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyrrolidin-2-one
CID 119636314
1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 120995428
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119638509
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 120816065
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 119638157
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 119594540
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952420
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride (CID 119636918) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride is COc1ccc(C)cc1N1CC(C(=O)N2CCC3CCC(C2)N3)CC1=O.Cl.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is ICXIDBAQHNYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c1-13-3-6-18(26-2)17(9-13)23-11-14(10-19(23)24)20(25)22-8-7-15-4-5-16(12-22)21-15;/h3,6,9,14-16,21H,4-5,7-8,10-12H2,1-2H3;1H.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119636918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).