[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride

C24H33Cl2N3O2 — CID 120746078

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)CC(C)O1.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-17-12-26(13-18(2)29-17)14-19-8-10-21(11-9-19)24(28)27-15-22(23(25)16-27)20-6-4-3-5-7-20;;/h3-11,17-18,22-23H,12-16,25H2,1-2H3;2*1H/t17?,18?,22-,23+;;/m0../s1
InChIKeyMKKUIGOYINKMOQ-SCIUXCMCSA-N
MW466.45 g/mol
LogP3.71
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride (PubChem CID 120746078) has the molecular formula C24H33Cl2N3O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
PubChem CID120746078
Molecular FormulaC24H33Cl2N3O2
Molecular Weight466.45 g/mol
Exact Mass465.19
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)CC(C)O1.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-17-12-26(13-18(2)29-17)14-19-8-10-21(11-9-19)24(28)27-15-22(23(25)16-27)20-6-4-3-5-7-20;;/h3-11,17-18,22-23H,12-16,25H2,1-2H3;2*1H/t17?,18?,22-,23+;;/m0../s1
InChIKeyMKKUIGOYINKMOQ-SCIUXCMCSA-N
XLogP3.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
CID 120749703
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 120746621
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 55625282
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 167833927

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride (CID 120746078) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride is CC1CN(Cc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)CC(C)O1.Cl.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride?
The InChIKey is MKKUIGOYINKMOQ-SCIUXCMCSA-N. The full InChI is InChI=1S/C24H31N3O2.2ClH/c1-17-12-26(13-18(2)29-17)14-19-8-10-21(11-9-19)24(28)27-15-22(23(25)16-27)20-6-4-3-5-7-20;;/h3-11,17-18,22-23H,12-16,25H2,1-2H3;2*1H/t17?,18?,22-,23+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride has a molecular weight of 466.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).