8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

C158H188F6N22O2 — CID 162201114

About 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 162201114) has the molecular formula C158H188F6N22O2 and a molecular weight of 2541.38 g/mol. Its IUPAC name is 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 162201114
• Molecular Formula: C158H188F6N22O2
• Molecular Weight: 2541.38 g/mol
• Exact Mass: 2539.52
• IUPAC Name: 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CC(C)(C)c1cccc2c1CC(=O)NC2.CC(C)(C)c1cccc2cc(N3CC=CC3)ncc12.CC(C)(C)c1cccc2cc(N3CCCC3(C)C)ncc12.CC(C)(C)c1cccc2cc(N3C[C@@H](F)[C@@H](F)C3)ncc12.CC1(C)CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.CNc1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)c(C(F)F)n1.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C#N.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C(F)F
• InChI: InChI=1S/C19H23N3O.2C19H26N2.2C18H19F2N3.C18H18N4.C17H20F2N2.C17H20N2.C13H17NO/c1-19(2,3)16-7-5-6-13-12-22(18(23)10-15(13)16)14-8-9-17(20-4)21-11-14;1-18(2,3)16-9-6-8-14-12-17(20-13-15(14)16)21-11-7-10-19(21,4)5;1-18(2,3)16-8-6-7-14-11-17(20-12-15(14)16)21-10-9-19(4,5)13-21;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-23(4)22-16(13)17(19)20;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-22-23(4)16(13)17(19)20;1-18(2,3)15-7-5-6-12-8-16(20-10-13(12)15)14-11-21-22(4)17(14)9-19;1-17(2,3)13-6-4-5-11-7-16(20-8-12(11)13)21-9-14(18)15(19)10-21;1-17(2,3)15-8-6-7-13-11-16(18-12-14(13)15)19-9-4-5-10-19;1-13(2,3)11-6-4-5-9-8-14-12(15)7-10(9)11/h5-9,11H,10,12H2,1-4H3,(H,20,21);6,8-9,12-13H,7,10-11H2,1-5H3;6-8,11-12H,9-10,13H2,1-5H3;2*5-10,17H,1-4H3;5-8,10-11H,1-4H3;4-8,14-15H,9-10H2,1-3H3;4-8,11-12H,9-10H2,1-3H3;4-6H,7-8H2,1-3H3,(H,14,15)/t;;;;;;14-,15+
• InChIKey: ZRPBLGQHEALGTN-WHKCBKORSA-N
• XLogP: 36.83
• TPSA: 254.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.38
LogP ≤ 5	36.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (CID 162201114) is 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is CC(C)(C)c1cccc2c1CC(=O)NC2.CC(C)(C)c1cccc2cc(N3CC=CC3)ncc12.CC(C)(C)c1cccc2cc(N3CCCC3(C)C)ncc12.CC(C)(C)c1cccc2cc(N3C[C@@H](F)[C@@H](F)C3)ncc12.CC1(C)CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.CNc1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)c(C(F)F)n1.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C#N.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C(F)F.

What is the InChIKey of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is ZRPBLGQHEALGTN-WHKCBKORSA-N. The full InChI is InChI=1S/C19H23N3O.2C19H26N2.2C18H19F2N3.C18H18N4.C17H20F2N2.C17H20N2.C13H17NO/c1-19(2,3)16-7-5-6-13-12-22(18(23)10-15(13)16)14-8-9-17(20-4)21-11-14;1-18(2,3)16-9-6-8-14-12-17(20-13-15(14)16)21-11-7-10-19(21,4)5;1-18(2,3)16-8-6-7-14-11-17(20-12-15(14)16)21-10-9-19(4,5)13-21;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-23(4)22-16(13)17(19)20;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-22-23(4)16(13)17(19)20;1-18(2,3)15-7-5-6-12-8-16(20-10-13(12)15)14-11-21-22(4)17(14)9-19;1-17(2,3)13-6-4-5-11-7-16(20-8-12(11)13)21-9-14(18)15(19)10-21;1-17(2,3)15-8-6-7-13-11-16(18-12-14(13)15)19-9-4-5-10-19;1-13(2,3)11-6-4-5-9-8-14-12(15)7-10(9)11/h5-9,11H,10,12H2,1-4H3,(H,20,21);6,8-9,12-13H,7,10-11H2,1-5H3;6-8,11-12H,9-10,13H2,1-5H3;2*5-10,17H,1-4H3;5-8,10-11H,1-4H3;4-8,14-15H,9-10H2,1-3H3;4-8,11-12H,9-10H2,1-3H3;4-6H,7-8H2,1-3H3,(H,14,15)/t;;;;;;14-,15+;;.

What are the key properties of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?

8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 2541.38 g/mol, XLogP of 36.83, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 162201114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).