[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone

C21H22ClIN4O2 — CID 156532996

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone
SMILESNCc1ccccc1CC1CCN(C(=O)c2cn3ccc(Cl)c(I)c3n2)C[C@H]1O
InChIInChI=1S/C21H22ClIN4O2/c22-16-6-8-26-11-17(25-20(26)19(16)23)21(29)27-7-5-14(18(28)12-27)9-13-3-1-2-4-15(13)10-24/h1-4,6,8,11,14,18,28H,5,7,9-10,12,24H2/t14?,18-/m1/s1
InChIKeyOLEAPFMCMGCWSS-XPKAQORNSA-N
MW524.79 g/mol
LogP3.12
Rot. Bonds4

About [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone (PubChem CID 156532996) has the molecular formula C21H22ClIN4O2 and a molecular weight of 524.79 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone
PubChem CID156532996
Molecular FormulaC21H22ClIN4O2
Molecular Weight524.79 g/mol
Exact Mass524.05
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone
SMILESNCc1ccccc1CC1CCN(C(=O)c2cn3ccc(Cl)c(I)c3n2)C[C@H]1O
InChIInChI=1S/C21H22ClIN4O2/c22-16-6-8-26-11-17(25-20(26)19(16)23)21(29)27-7-5-14(18(28)12-27)9-13-3-1-2-4-15(13)10-24/h1-4,6,8,11,14,18,28H,5,7,9-10,12,24H2/t14?,18-/m1/s1
InChIKeyOLEAPFMCMGCWSS-XPKAQORNSA-N
XLogP3.12
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone 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

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(8-fluoroimidazo[1,2-a]pyridin-2-yl)methanone
CID 156532901
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(6-iodo-2-methoxy-3-pyridinyl)methanone
CID 156532995
2-[4-[[2-(aminomethyl)phenyl]methyl]-3-oxopiperidine-1-carbonyl]-8-chloroimidazo[1,2-a]pyridine-6-carbonitrile
CID 156793370
[(2S)-2-[6-[(2-chlorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 125007104
(2-ethoxy-6-methyl-3-pyridinyl)-[3-hydroxy-4-[[2-(methylaminomethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 156793422
[3-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 167786897
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
[2-(aminomethyl)-1,3-oxazol-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134708851
2-[2-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 81322086
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
[2-(2-aminoethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217222
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone?
The IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone (CID 156532996) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone.
What is the SMILES notation for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone?
The canonical SMILES for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone is NCc1ccccc1CC1CCN(C(=O)c2cn3ccc(Cl)c(I)c3n2)C[C@H]1O.
What is the InChIKey of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone?
The InChIKey is OLEAPFMCMGCWSS-XPKAQORNSA-N. The full InChI is InChI=1S/C21H22ClIN4O2/c22-16-6-8-26-11-17(25-20(26)19(16)23)21(29)27-7-5-14(18(28)12-27)9-13-3-1-2-4-15(13)10-24/h1-4,6,8,11,14,18,28H,5,7,9-10,12,24H2/t14?,18-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone has a molecular weight of 524.79 g/mol, XLogP of 3.12, 4 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]-(7-chloro-8-iodoimidazo[1,2-a]pyridin-2-yl)methanone is sourced from PubChem (CID 156532996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).