4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride

C22H26ClN3O2 — CID 119635548

IUPAC4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride
SMILESCl.O=C(C1CC(=O)N(c2cccc3ccccc23)C1)N1CCC2CCC(C1)N2
InChIInChI=1S/C22H25N3O2.ClH/c26-21-12-16(22(27)24-11-10-17-8-9-18(14-24)23-17)13-25(21)20-7-3-5-15-4-1-2-6-19(15)20;/h1-7,16-18,23H,8-14H2;1H
InChIKeyXKSNTCFEVHMLIP-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.97
Rot. Bonds2

About 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride

4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride (PubChem CID 119635548) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride
PubChem CID119635548
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride
SMILESCl.O=C(C1CC(=O)N(c2cccc3ccccc23)C1)N1CCC2CCC(C1)N2
InChIInChI=1S/C22H25N3O2.ClH/c26-21-12-16(22(27)24-11-10-17-8-9-18(14-24)23-17)13-25(21)20-7-3-5-15-4-1-2-6-19(15)20;/h1-7,16-18,23H,8-14H2;1H
InChIKeyXKSNTCFEVHMLIP-UHFFFAOYSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride with MolForge

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Related Compounds

4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 111694889
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 119638157
4-[4-(methylamino)piperidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride
CID 119560343
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
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 166202662
1-(5-chloro-2-methoxyphenyl)-4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyrrolidin-2-one
CID 119636314
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(4S)-1-naphthalen-1-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9318939
N-methyl-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 47099878
1-naphthalen-1-yl-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119450160
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 119634812

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride (CID 119635548) is 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride is Cl.O=C(C1CC(=O)N(c2cccc3ccccc23)C1)N1CCC2CCC(C1)N2.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride?
The InChIKey is XKSNTCFEVHMLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c26-21-12-16(22(27)24-11-10-17-8-9-18(14-24)23-17)13-25(21)20-7-3-5-15-4-1-2-6-19(15)20;/h1-7,16-18,23H,8-14H2;1H.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride?
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-naphthalen-1-ylpyrrolidin-2-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 2.97, 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-naphthalen-1-ylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119635548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).