[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone

C20H24IN3O3 — CID 156532995

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone
SMILESCOc1nc(I)ccc1C(=O)N1CCC(Cc2ccccc2CN)[C@H](O)C1
InChIInChI=1S/C20H24IN3O3/c1-27-19-16(6-7-18(21)23-19)20(26)24-9-8-14(17(25)12-24)10-13-4-2-3-5-15(13)11-22/h2-7,14,17,25H,8-12,22H2,1H3/t14?,17-/m1/s1
InChIKeyZBIIZFRMPFDQMZ-FBMWCMRBSA-N
MW481.33 g/mol
LogP2.22
Rot. Bonds5

About [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone (PubChem CID 156532995) has the molecular formula C20H24IN3O3 and a molecular weight of 481.33 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone
PubChem CID156532995
Molecular FormulaC20H24IN3O3
Molecular Weight481.33 g/mol
Exact Mass481.09
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone
SMILESCOc1nc(I)ccc1C(=O)N1CCC(Cc2ccccc2CN)[C@H](O)C1
InChIInChI=1S/C20H24IN3O3/c1-27-19-16(6-7-18(21)23-19)20(26)24-9-8-14(17(25)12-24)10-13-4-2-3-5-15(13)11-22/h2-7,14,17,25H,8-12,22H2,1H3/t14?,17-/m1/s1
InChIKeyZBIIZFRMPFDQMZ-FBMWCMRBSA-N
XLogP2.22
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone
CID 156532996
(2-ethoxy-6-methyl-3-pyridinyl)-[3-hydroxy-4-[[2-(methylaminomethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 156793422
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(8-fluoroimidazo[1,2-a]pyridin-2-yl)methanone
CID 156532901
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114960651
(4-amino-3-ethylpiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 81458525
2-[2-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 81322086
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70774986
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 25459630
(2-methoxy-3-pyridinyl)-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]methanone
CID 124727992

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone (CID 156532995) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone is COc1nc(I)ccc1C(=O)N1CCC(Cc2ccccc2CN)[C@H](O)C1.
What is the InChIKey of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone?
The InChIKey is ZBIIZFRMPFDQMZ-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H24IN3O3/c1-27-19-16(6-7-18(21)23-19)20(26)24-9-8-14(17(25)12-24)10-13-4-2-3-5-15(13)11-22/h2-7,14,17,25H,8-12,22H2,1H3/t14?,17-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone has a molecular weight of 481.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 156532995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).