1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone

C27H34N6O2 — CID 138663457

IUPAC1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone
SMILESC=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C3CCN(C(C)=O)CC3)ncc2n1
InChIInChI=1S/C27H34N6O2/c1-19(28-13-24(35)16-31-10-7-21-5-3-4-6-23(21)15-31)25-17-33-18-26(29-14-27(33)30-25)22-8-11-32(12-9-22)20(2)34/h3-6,14,17-18,22,24,28,35H,1,7-13,15-16H2,2H3/t24-/m0/s1
InChIKeyRGDPTXCVSVITCD-DEOSSOPVSA-N
MW474.61 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone

1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone (PubChem CID 138663457) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone
PubChem CID138663457
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone
SMILESC=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C3CCN(C(C)=O)CC3)ncc2n1
InChIInChI=1S/C27H34N6O2/c1-19(28-13-24(35)16-31-10-7-21-5-3-4-6-23(21)15-31)25-17-33-18-26(29-14-27(33)30-25)22-8-11-32(12-9-22)20(2)34/h3-6,14,17-18,22,24,28,35H,1,7-13,15-16H2,2H3/t24-/m0/s1
InChIKeyRGDPTXCVSVITCD-DEOSSOPVSA-N
XLogP2.43
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

6-[1-(1-acetylazetidin-3-yl)pyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634527
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-propan-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 138664084
6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634378
6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 165172947
methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 138663498
6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634515
6-(azetidine-1-carbonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634459
6-(1,1-difluoroethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 154698469
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138634556
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methyl-6-oxo-3-pyridinyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138663773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone (CID 138663457) is 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone is C=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cn2cc(C3CCN(C(C)=O)CC3)ncc2n1.
What is the InChIKey of 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is RGDPTXCVSVITCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19(28-13-24(35)16-31-10-7-21-5-3-4-6-23(21)15-31)25-17-33-18-26(29-14-27(33)30-25)22-8-11-32(12-9-22)20(2)34/h3-6,14,17-18,22,24,28,35H,1,7-13,15-16H2,2H3/t24-/m0/s1.
What are the key properties of 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone?
1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 474.61 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]ethenyl]imidazo[1,2-a]pyrazin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138663457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).