[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride

C18H23Cl2N3O — CID 120742851

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-13-7-8-15(10-20-13)18(22)21-11-16(9-19)17(12-21)14-5-3-2-4-6-14;;/h2-8,10,16-17H,9,11-12,19H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyXHKBKQDETGTGLD-LWPKXAGOSA-N
MW368.31 g/mol
LogP3.05
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride (PubChem CID 120742851) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
PubChem CID120742851
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-13-7-8-15(10-20-13)18(22)21-11-16(9-19)17(12-21)14-5-3-2-4-6-14;;/h2-8,10,16-17H,9,11-12,19H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyXHKBKQDETGTGLD-LWPKXAGOSA-N
XLogP3.05
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120745600
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120745668
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 120742580
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 120742038
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 120743061
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 120743708

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride (CID 120742851) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride is Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is XHKBKQDETGTGLD-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c1-13-7-8-15(10-20-13)18(22)21-11-16(9-19)17(12-21)14-5-3-2-4-6-14;;/h2-8,10,16-17H,9,11-12,19H2,1H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120742851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).