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

C24H33Cl2N3O — CID 120743839

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H31N3O.2ClH/c25-15-21-17-27(18-22(21)20-11-5-2-6-12-20)24(28)23-13-7-8-14-26(23)16-19-9-3-1-4-10-19;;/h1-6,9-12,21-23H,7-8,13-18,25H2;2*1H/t21-,22+,23?;;/m1../s1
InChIKeyNQCXOXBUVQOQBU-DJDJELKCSA-N
MW450.45 g/mol
LogP4.09
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride (PubChem CID 120743839) has the molecular formula C24H33Cl2N3O and a molecular weight of 450.45 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
PubChem CID120743839
Molecular FormulaC24H33Cl2N3O
Molecular Weight450.45 g/mol
Exact Mass449.20
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H31N3O.2ClH/c25-15-21-17-27(18-22(21)20-11-5-2-6-12-20)24(28)23-13-7-8-14-26(23)16-19-9-3-1-4-10-19;;/h1-6,9-12,21-23H,7-8,13-18,25H2;2*1H/t21-,22+,23?;;/m1../s1
InChIKeyNQCXOXBUVQOQBU-DJDJELKCSA-N
XLogP4.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
CID 120741964
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
CID 124781007
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120745804
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 119519895
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
CID 56873934

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride (CID 120743839) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride is Cl.Cl.NC[C@@H]1CN(C(=O)C2CCCCN2Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride?
The InChIKey is NQCXOXBUVQOQBU-DJDJELKCSA-N. The full InChI is InChI=1S/C24H31N3O.2ClH/c25-15-21-17-27(18-22(21)20-11-5-2-6-12-20)24(28)23-13-7-8-14-26(23)16-19-9-3-1-4-10-19;;/h1-6,9-12,21-23H,7-8,13-18,25H2;2*1H/t21-,22+,23?;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride has a molecular weight of 450.45 g/mol, XLogP of 4.09, 5 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]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 120743839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).