4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride

C22H25Cl2N3O2 — CID 120744729

IUPAC4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24ClN3O2.ClH/c23-18-6-8-19(9-7-18)26-13-16(10-21(26)27)22(28)25-12-17(11-24)20(14-25)15-4-2-1-3-5-15;/h1-9,16-17,20H,10-14,24H2;1H/t16?,17-,20+;/m1./s1
InChIKeyHWICYQSQLRTDGE-LFKKIRGZSA-N
MW434.37 g/mol
LogP3.32
Rot. Bonds4

About 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120744729) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120744729
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24ClN3O2.ClH/c23-18-6-8-19(9-7-18)26-13-16(10-21(26)27)22(28)25-12-17(11-24)20(14-25)15-4-2-1-3-5-15;/h1-9,16-17,20H,10-14,24H2;1H/t16?,17-,20+;/m1./s1
InChIKeyHWICYQSQLRTDGE-LFKKIRGZSA-N
XLogP3.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120745916
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one;hydrochloride
CID 120742550
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one;hydrochloride
CID 120748845
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 120745890
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
1-(4-chlorophenyl)-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 6471738
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride (CID 120744729) is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is HWICYQSQLRTDGE-LFKKIRGZSA-N. The full InChI is InChI=1S/C22H24ClN3O2.ClH/c23-18-6-8-19(9-7-18)26-13-16(10-21(26)27)22(28)25-12-17(11-24)20(14-25)15-4-2-1-3-5-15;/h1-9,16-17,20H,10-14,24H2;1H/t16?,17-,20+;/m1./s1.
What are the key properties of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride?
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 434.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120744729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).