1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one

C43H46N8O4 — CID 158548129

IUPAC1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one
SMILESCCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(=O)[nH]cc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(OC)ncc34)c2C1
InChIInChI=1S/C22H24N4O2.C21H22N4O2/c1-3-20(27)25-9-10-26-18(13-25)21(24-22(26)14-7-8-14)16-6-4-5-15-11-19(28-2)23-12-17(15)16;1-2-19(27)24-8-9-25-17(12-24)20(23-21(25)13-6-7-13)15-5-3-4-14-10-18(26)22-11-16(14)15/h4-6,11-12,14H,3,7-10,13H2,1-2H3;3-5,10-11,13H,2,6-9,12H2,1H3,(H,22,26)
InChIKeyHPJPLWZBHDPRFA-UHFFFAOYSA-N
MW738.89 g/mol
LogP6.76
Rot. Bonds7

About 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one

1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one (PubChem CID 158548129) has the molecular formula C43H46N8O4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one
PubChem CID158548129
Molecular FormulaC43H46N8O4
Molecular Weight738.89 g/mol
Exact Mass738.36
IUPAC Name1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one
SMILESCCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(=O)[nH]cc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(OC)ncc34)c2C1
InChIInChI=1S/C22H24N4O2.C21H22N4O2/c1-3-20(27)25-9-10-26-18(13-25)21(24-22(26)14-7-8-14)16-6-4-5-15-11-19(28-2)23-12-17(15)16;1-2-19(27)24-8-9-25-17(12-24)20(23-21(25)13-6-7-13)15-5-3-4-14-10-18(26)22-11-16(14)15/h4-6,11-12,14H,3,7-10,13H2,1-2H3;3-5,10-11,13H,2,6-9,12H2,1H3,(H,22,26)
InChIKeyHPJPLWZBHDPRFA-UHFFFAOYSA-N
XLogP6.76
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one with MolForge

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Related Compounds

3-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 164555914
(2S)-N-[5-[2-(6-methoxy-3-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863000
(2S)-N-[5-[2-(6-methoxy-3-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863011
(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863014
XE77D7Fkw4
CID 118863018
(2S)-N-[5-[2-(2-methoxy-4-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118863030
2-(4-cyclopropylimidazol-1-yl)-9-(6-methoxy-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 89980350
(2S)-N-[5-[2-(2-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
CID 118862995
US10787435, Example 033
CID 155921925
6-(2-methoxy-4-pyridinyl)-1-methyl-N-(1-methylpiperidin-4-yl)-5-phenylimidazo[4,5-b]pyridine-2-carboxamide
CID 134807036
9-[[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-11-methoxy-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepine
CID 178255061
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-11-one
CID 178255111

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one?
The IUPAC name of 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one (CID 158548129) is 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one?
The canonical SMILES for 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one is CCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(=O)[nH]cc34)c2C1.CCC(=O)N1CCn2c(C3CC3)nc(-c3cccc4cc(OC)ncc34)c2C1.
What is the InChIKey of 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one?
The InChIKey is HPJPLWZBHDPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C21H22N4O2/c1-3-20(27)25-9-10-26-18(13-25)21(24-22(26)14-7-8-14)16-6-4-5-15-11-19(28-2)23-12-17(15)16;1-2-19(27)24-8-9-25-17(12-24)20(23-21(25)13-6-7-13)15-5-3-4-14-10-18(26)22-11-16(14)15/h4-6,11-12,14H,3,7-10,13H2,1-2H3;3-5,10-11,13H,2,6-9,12H2,1H3,(H,22,26).
What are the key properties of 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one?
1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one has a molecular weight of 738.89 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-1-(3-methoxyisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;8-(3-cyclopropyl-7-propanoyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2H-isoquinolin-3-one is sourced from PubChem (CID 158548129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).