4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

C18H26ClN3O2S — CID 120804906

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)N3CCC(C)(CN)C3)CC2=O)cc1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-18(11-19)7-8-20(12-18)17(23)13-9-16(22)21(10-13)14-3-5-15(24-2)6-4-14;/h3-6,13H,7-12,19H2,1-2H3;1H
InChIKeyZSPBAUKGEQNQQG-UHFFFAOYSA-N
MW383.95 g/mol
LogP2.38
Rot. Bonds4

About 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120804906) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120804906
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)N3CCC(C)(CN)C3)CC2=O)cc1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-18(11-19)7-8-20(12-18)17(23)13-9-16(22)21(10-13)14-3-5-15(24-2)6-4-14;/h3-6,13H,7-12,19H2,1-2H3;1H
InChIKeyZSPBAUKGEQNQQG-UHFFFAOYSA-N
XLogP2.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 120805051
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(9H-fluoren-2-yl)pyrrolidin-2-one
CID 120808303
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120806642
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one;hydrochloride
CID 120808570
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 120805881
4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 119545577
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120658628
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 120806501
4-(3-anilinopyrrolidine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 56503822
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 46470880
1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43072731

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (CID 120804906) is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is CSc1ccc(N2CC(C(=O)N3CCC(C)(CN)C3)CC2=O)cc1.Cl.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is ZSPBAUKGEQNQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.ClH/c1-18(11-19)7-8-20(12-18)17(23)13-9-16(22)21(10-13)14-3-5-15(24-2)6-4-14;/h3-6,13H,7-12,19H2,1-2H3;1H.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 383.95 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120804906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).