2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride

C22H28ClN3O — CID 120761030

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCc2ccccc21)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16(22(26)25-13-7-11-18-10-5-6-12-21(18)25)24-14-19(20(23)15-24)17-8-3-2-4-9-17;/h2-6,8-10,12,16,19-20H,7,11,13-15,23H2,1H3;1H/t16?,19-,20+;/m0./s1
InChIKeyVZASEPDBXKYCGP-UATNMLHGSA-N
MW385.94 g/mol
LogP3.20
Rot. Bonds3

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride (PubChem CID 120761030) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
PubChem CID120761030
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCc2ccccc21)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16(22(26)25-13-7-11-18-10-5-6-12-21(18)25)24-14-19(20(23)15-24)17-8-3-2-4-9-17;/h2-6,8-10,12,16,19-20H,7,11,13-15,23H2,1H3;1H/t16?,19-,20+;/m0./s1
InChIKeyVZASEPDBXKYCGP-UATNMLHGSA-N
XLogP3.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120959
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120760507
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)propan-1-one
CID 95327955
(2S)-2-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994047
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906465
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954024
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride (CID 120761030) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCCc2ccccc21)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride?
The InChIKey is VZASEPDBXKYCGP-UATNMLHGSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-16(22(26)25-13-7-11-18-10-5-6-12-21(18)25)24-14-19(20(23)15-24)17-8-3-2-4-9-17;/h2-6,8-10,12,16,19-20H,7,11,13-15,23H2,1H3;1H/t16?,19-,20+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120761030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).