[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride

C22H24Cl2FN3O — CID 120741762

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C22H22FN3O.2ClH/c1-14-19(9-16-7-8-18(23)10-21(16)25-14)22(27)26-12-17(11-24)20(13-26)15-5-3-2-4-6-15;;/h2-10,17,20H,11-13,24H2,1H3;2*1H/t17-,20+;;/m1../s1
InChIKeyFSRQIZWVPRHHAS-KJHBKDRRSA-N
MW436.36 g/mol
LogP4.34
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride (PubChem CID 120741762) has the molecular formula C22H24Cl2FN3O and a molecular weight of 436.36 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
PubChem CID120741762
Molecular FormulaC22H24Cl2FN3O
Molecular Weight436.36 g/mol
Exact Mass435.13
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C22H22FN3O.2ClH/c1-14-19(9-16-7-8-18(23)10-21(16)25-14)22(27)26-12-17(11-24)20(13-26)15-5-3-2-4-6-15;;/h2-10,17,20H,11-13,24H2,1H3;2*1H/t17-,20+;;/m1../s1
InChIKeyFSRQIZWVPRHHAS-KJHBKDRRSA-N
XLogP4.34
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 120744855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-fluoro-3-methyl-2-nitrophenyl)methanone
CID 120742357
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 120742649
ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 46808248
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 120745693
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 120742580
(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride (CID 120741762) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride is Cc1nc2cc(F)ccc2cc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride?
The InChIKey is FSRQIZWVPRHHAS-KJHBKDRRSA-N. The full InChI is InChI=1S/C22H22FN3O.2ClH/c1-14-19(9-16-7-8-18(23)10-21(16)25-14)22(27)26-12-17(11-24)20(13-26)15-5-3-2-4-6-15;;/h2-10,17,20H,11-13,24H2,1H3;2*1H/t17-,20+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride has a molecular weight of 436.36 g/mol, XLogP of 4.34, 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]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 120741762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).