1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C26H30N6O2 — CID 118396133

IUPAC1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2cccc3c2CN(C(=O)C2CC2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C26H30N6O2/c1-18-14-29(12-13-32(18)24(33)16-31-17-28-22-5-3-10-27-25(22)31)23-6-2-4-19-9-11-30(15-21(19)23)26(34)20-7-8-20/h2-6,10,17-18,20H,7-9,11-16H2,1H3/t18-/m1/s1
InChIKeyYLGJSZKABJVBKU-GOSISDBHSA-N
MW458.57 g/mol
LogP2.46
Rot. Bonds4

About 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396133) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID118396133
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2cccc3c2CN(C(=O)C2CC2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C26H30N6O2/c1-18-14-29(12-13-32(18)24(33)16-31-17-28-22-5-3-10-27-25(22)31)23-6-2-4-19-9-11-30(15-21(19)23)26(34)20-7-8-20/h2-6,10,17-18,20H,7-9,11-16H2,1H3/t18-/m1/s1
InChIKeyYLGJSZKABJVBKU-GOSISDBHSA-N
XLogP2.46
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone with MolForge

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Related Compounds

1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
CID 118396097
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396317
1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021509
1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396298
2-imidazo[4,5-b]pyridin-3-yl-1-[4-[2-(6-methoxypyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396330
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396355
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396307
1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021565
1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 91611755
1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 78147452
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 78147536
2-imidazo[4,5-b]pyridin-3-yl-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564331

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396133) is 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2cccc3c2CN(C(=O)C2CC2)CC3)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is YLGJSZKABJVBKU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-14-29(12-13-32(18)24(33)16-31-17-28-22-5-3-10-27-25(22)31)23-6-2-4-19-9-11-30(15-21(19)23)26(34)20-7-8-20/h2-6,10,17-18,20H,7-9,11-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 458.57 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).