[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride

C23H27Cl2N3O — CID 120747193

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
SMILESCC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C23H25N3O.2ClH/c1-15(2)22-12-18(17-10-6-7-11-21(17)25-22)23(27)26-13-19(20(24)14-26)16-8-4-3-5-9-16;;/h3-12,15,19-20H,13-14,24H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyKLHBIKROLDDXCY-HUQPAIQZSA-N
MW432.40 g/mol
LogP4.77
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride (PubChem CID 120747193) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
PubChem CID120747193
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
SMILESCC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc2n1.Cl.Cl
InChIInChI=1S/C23H25N3O.2ClH/c1-15(2)22-12-18(17-10-6-7-11-21(17)25-22)23(27)26-13-19(20(24)14-26)16-8-4-3-5-9-16;;/h3-12,15,19-20H,13-14,24H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyKLHBIKROLDDXCY-HUQPAIQZSA-N
XLogP4.77
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119413204
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355193
1-(2-propan-2-ylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 154737644
[4-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 119520643
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 120750144
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119493389
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
(2-propan-2-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737251
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)methanone;dihydrochloride
CID 120749391

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride (CID 120747193) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride is CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc2n1.Cl.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride?
The InChIKey is KLHBIKROLDDXCY-HUQPAIQZSA-N. The full InChI is InChI=1S/C23H25N3O.2ClH/c1-15(2)22-12-18(17-10-6-7-11-21(17)25-22)23(27)26-13-19(20(24)14-26)16-8-4-3-5-9-16;;/h3-12,15,19-20H,13-14,24H2,1-2H3;2*1H/t19-,20+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride has a molecular weight of 432.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120747193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).