[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone

C22H28N4O — CID 120742858

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cccnc2N2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H28N4O/c23-14-18-15-26(16-20(18)17-8-3-1-4-9-17)22(27)19-10-7-11-24-21(19)25-12-5-2-6-13-25/h1,3-4,7-11,18,20H,2,5-6,12-16,23H2/t18-,20+/m1/s1
InChIKeySKOZNZIUZRRABI-QUCCMNQESA-N
MW364.49 g/mol
LogP2.89
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone (PubChem CID 120742858) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
PubChem CID120742858
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
SMILESNC[C@@H]1CN(C(=O)c2cccnc2N2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H28N4O/c23-14-18-15-26(16-20(18)17-8-3-1-4-9-17)22(27)19-10-7-11-24-21(19)25-12-5-2-6-13-25/h1,3-4,7-11,18,20H,2,5-6,12-16,23H2/t18-,20+/m1/s1
InChIKeySKOZNZIUZRRABI-QUCCMNQESA-N
XLogP2.89
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 120743356
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
[2-(azepan-1-yl)-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 84576964
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 120745755
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-ethoxy-2-pyridinyl)methanone
CID 120744983
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
(3,5-dimethylpiperidin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575076

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone (CID 120742858) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone is NC[C@@H]1CN(C(=O)c2cccnc2N2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone?
The InChIKey is SKOZNZIUZRRABI-QUCCMNQESA-N. The full InChI is InChI=1S/C22H28N4O/c23-14-18-15-26(16-20(18)17-8-3-1-4-9-17)22(27)19-10-7-11-24-21(19)25-12-5-2-6-13-25/h1,3-4,7-11,18,20H,2,5-6,12-16,23H2/t18-,20+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 120742858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).