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

C23H26BrN5O3 — CID 156502845

IUPAC(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCCOc1nc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C23H26BrN5O3/c1-2-32-22-21-25-17(12-29(21)14-20(24)26-22)23(31)28-10-8-18(19(30)13-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12,14,18-19,30H,2,7-11,13H2,1H3/t18-,19-/m0/s1
InChIKeyOFTSHGIJNICUIZ-OALUTQOASA-N
MW500.40 g/mol
LogP2.52
Rot. Bonds4

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

(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156502845) has the molecular formula C23H26BrN5O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID156502845
Molecular FormulaC23H26BrN5O3
Molecular Weight500.40 g/mol
Exact Mass499.12
IUPAC Name(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCCOc1nc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C23H26BrN5O3/c1-2-32-22-21-25-17(12-29(21)14-20(24)26-22)23(31)28-10-8-18(19(30)13-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12,14,18-19,30H,2,7-11,13H2,1H3/t18-,19-/m0/s1
InChIKeyOFTSHGIJNICUIZ-OALUTQOASA-N
XLogP2.52
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-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

(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502940
(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156793587
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-methylimidazo[1,2-a]pyridin-2-yl]methanone
CID 156518084
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone
CID 156518085
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 156517668
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 177373432
(6-bromo-8-methylimidazo[1,2-a]pyridin-2-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;ethane
CID 156793191
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156518078
[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 166070945
methyl 4-[(1-acetylpiperidin-4-yl)amino]-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidine-2-carboxylate
CID 166070947

Frequently Asked Questions

What is the IUPAC name of (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 156502845) is (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-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-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is CCOc1nc(Br)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12.
What is the InChIKey of (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is OFTSHGIJNICUIZ-OALUTQOASA-N. The full InChI is InChI=1S/C23H26BrN5O3/c1-2-32-22-21-25-17(12-29(21)14-20(24)26-22)23(31)28-10-8-18(19(30)13-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12,14,18-19,30H,2,7-11,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 500.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156502845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).