[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C25H29BrN4O3 — CID 156517670

IUPAC[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCOC(C)c1cc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C25H29BrN4O3/c1-16(33-2)20-11-19(26)13-30-14-21(27-24(20)30)25(32)29-10-8-22(23(31)15-29)28-9-7-17-5-3-4-6-18(17)12-28/h3-6,11,13-14,16,22-23,31H,7-10,12,15H2,1-2H3/t16?,22-,23-/m0/s1
InChIKeyRPKBCKFXDCYODN-LQJGVCNKSA-N
MW513.44 g/mol
LogP3.44
Rot. Bonds4

About [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156517670) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID156517670
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCOC(C)c1cc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C25H29BrN4O3/c1-16(33-2)20-11-19(26)13-30-14-21(27-24(20)30)25(32)29-10-8-22(23(31)15-29)28-9-7-17-5-3-4-6-18(17)12-28/h3-6,11,13-14,16,22-23,31H,7-10,12,15H2,1-2H3/t16?,22-,23-/m0/s1
InChIKeyRPKBCKFXDCYODN-LQJGVCNKSA-N
XLogP3.44
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

1-(4-bromobenzyl)-3,7-dimethyl-8-(pyridin-3-ylmethoxy)-3,7-dihydro-1H-purine-2,6-dione
CID 659286
(3,4-dihydro-1H-isochromen-1-ylmethyl){[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
CID 16191684
8-cyclohexyl-6-[(3R)-4-(imidazo[1,2-a]pyridine-3-carbonyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90283016
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1-yl]-[8-(methoxymethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
CID 156501843
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(methoxymethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
CID 156501878
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 156501886
[(3R,3'R)-1'-[8-[(1R)-1-methoxyethyl]-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-3'-yl] 2,2,2-trifluoroacetate
CID 156501888
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 156501889
[8-(2,5-dihydrofuran-3-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
CID 156502826
(6-bromo-8-fluoroimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502842
(3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl)-[8-(methoxymethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
CID 156518671
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methanone
CID 156532828

Frequently Asked Questions

What is the IUPAC name of [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 156517670) is [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is COC(C)c1cc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12.
What is the InChIKey of [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is RPKBCKFXDCYODN-LQJGVCNKSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-16(33-2)20-11-19(26)13-30-14-21(27-24(20)30)25(32)29-10-8-22(23(31)15-29)28-9-7-17-5-3-4-6-18(17)12-28/h3-6,11,13-14,16,22-23,31H,7-10,12,15H2,1-2H3/t16?,22-,23-/m0/s1.
What are the key properties of [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
[6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 513.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-8-(1-methoxyethyl)imidazo[1,2-a]pyridin-2-yl]-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).