[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C21H27Cl2N3O — CID 167516113

IUPAC[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(Cc2ccccn2)C1
InChIInChI=1S/C21H25N3O.2ClH/c25-21(20-13-18(14-23-20)17-6-2-1-3-7-17)24-11-9-16(15-24)12-19-8-4-5-10-22-19;;/h1-8,10,16,18,20,23H,9,11-15H2;2*1H/t16?,18-,20-;;/m1../s1
InChIKeyCYBLUIUSHIPVHG-FVRYAYFDSA-N
MW408.37 g/mol
LogP3.46
Rot. Bonds4

About [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 167516113) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID167516113
Molecular FormulaC21H27Cl2N3O
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(Cc2ccccn2)C1
InChIInChI=1S/C21H25N3O.2ClH/c25-21(20-13-18(14-23-20)17-6-2-1-3-7-17)24-11-9-16(15-24)12-19-8-4-5-10-22-19;;/h1-8,10,16,18,20,23H,9,11-15H2;2*1H/t16?,18-,20-;;/m1../s1
InChIKeyCYBLUIUSHIPVHG-FVRYAYFDSA-N
XLogP3.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-aminocyclopentyl)-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 171325435
[(2R,4S)-4-phenylpyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperidin-1-yl)methanone;dihydrochloride
CID 167516021
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
(3-benzylpyrrolidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119290280
oxan-4-yl-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 95845794
2-hydroxy-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 95841867
4-[3-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 166617141
5-[3-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 166613705
(2-cyclopropylpyrimidin-5-yl)-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 125026604
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
(2S)-3-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid;dihydrochloride
CID 89235530

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 167516113) is [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCC(Cc2ccccn2)C1.
What is the InChIKey of [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is CYBLUIUSHIPVHG-FVRYAYFDSA-N. The full InChI is InChI=1S/C21H25N3O.2ClH/c25-21(20-13-18(14-23-20)17-6-2-1-3-7-17)24-11-9-16(15-24)12-19-8-4-5-10-22-19;;/h1-8,10,16,18,20,23H,9,11-15H2;2*1H/t16?,18-,20-;;/m1../s1.
What are the key properties of [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
[(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 408.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-phenylpyrrolidin-2-yl]-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 167516113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).