4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride

C18H26ClN3O5 — CID 119412742

IUPAC4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(N2CC(C(=O)N3CC[C@@H](N)C3)CC2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C18H25N3O5.ClH/c1-24-14-7-13(8-15(25-2)17(14)26-3)21-9-11(6-16(21)22)18(23)20-5-4-12(19)10-20;/h7-8,11-12H,4-6,9-10,19H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyBLDMSSGJSPKOBE-ALGPSANZSA-N
MW399.88 g/mol
LogP1.05
Rot. Bonds5

About 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride

4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 119412742) has the molecular formula C18H26ClN3O5 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID119412742
Molecular FormulaC18H26ClN3O5
Molecular Weight399.88 g/mol
Exact Mass399.16
IUPAC Name4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(N2CC(C(=O)N3CC[C@@H](N)C3)CC2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C18H25N3O5.ClH/c1-24-14-7-13(8-15(25-2)17(14)26-3)21-9-11(6-16(21)22)18(23)20-5-4-12(19)10-20;/h7-8,11-12H,4-6,9-10,19H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyBLDMSSGJSPKOBE-ALGPSANZSA-N
XLogP1.05
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119376203
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119413570
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 119409348
(4R)-4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one
CID 124698691
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 40964149
3-[(4S)-4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 125119424
3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 119409588
4-(3-aminopiperidine-1-carbonyl)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-2-one
CID 119378594
4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 119651522
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 43057140
N-ethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 43057493

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 119412742) is 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride is COc1cc(N2CC(C(=O)N3CC[C@@H](N)C3)CC2=O)cc(OC)c1OC.Cl.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is BLDMSSGJSPKOBE-ALGPSANZSA-N. The full InChI is InChI=1S/C18H25N3O5.ClH/c1-24-14-7-13(8-15(25-2)17(14)26-3)21-9-11(6-16(21)22)18(23)20-5-4-12(19)10-20;/h7-8,11-12H,4-6,9-10,19H2,1-3H3;1H/t11?,12-;/m1./s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 119412742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).