3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide

C55H70F6N10O2 — CID 178010242

About 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide

3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide (PubChem CID 178010242) has the molecular formula C55H70F6N10O2 and a molecular weight of 1017.22 g/mol. Its IUPAC name is 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide.

Molecular Properties

• Compound Name: 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide
• PubChem CID: 178010242
• Molecular Formula: C55H70F6N10O2
• Molecular Weight: 1017.22 g/mol
• Exact Mass: 1016.56
• IUPAC Name: 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide
• SMILES: C=C(c1nc(NC2CC(Nc3ccc(C(=O)NC)cc3OC)C2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.C=C(c1nc(NC2CCC2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.CC
• InChI: InChI=1S/C31H37F3N6O2.C22H27F3N4.C2H6/c1-18(31(32,33)34)29-23-6-5-7-25(36-20-10-12-40(3)13-11-20)24(23)17-28(39-29)38-22-15-21(16-22)37-26-9-8-19(30(41)35-2)14-27(26)42-4;1-14(22(23,24)25)21-17-7-4-8-19(26-16-9-11-29(2)12-10-16)18(17)13-20(28-21)27-15-5-3-6-15;1-2/h5-9,14,17,20-22,36-37H,1,10-13,15-16H2,2-4H3,(H,35,41)(H,38,39);4,7-8,13,15-16,26H,1,3,5-6,9-12H2,2H3,(H,27,28);1-2H3
• InChIKey: PVQFQSBBDVCEQK-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 130.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.22
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?

The IUPAC name of 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide (CID 178010242) is 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide.

What is the SMILES notation for 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?

The canonical SMILES for 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide is C=C(c1nc(NC2CC(Nc3ccc(C(=O)NC)cc3OC)C2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.C=C(c1nc(NC2CCC2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.CC.

What is the InChIKey of 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?

The InChIKey is PVQFQSBBDVCEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O2.C22H27F3N4.C2H6/c1-18(31(32,33)34)29-23-6-5-7-25(36-20-10-12-40(3)13-11-20)24(23)17-28(39-29)38-22-15-21(16-22)37-26-9-8-19(30(41)35-2)14-27(26)42-4;1-14(22(23,24)25)21-17-7-4-8-19(26-16-9-11-29(2)12-10-16)18(17)13-20(28-21)27-15-5-3-6-15;1-2/h5-9,14,17,20-22,36-37H,1,10-13,15-16H2,2-4H3,(H,35,41)(H,38,39);4,7-8,13,15-16,26H,1,3,5-6,9-12H2,2H3,(H,27,28);1-2H3.

What are the key properties of 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?

3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide has a molecular weight of 1017.22 g/mol, XLogP of 12.05, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclobutyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine;ethane;3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide is sourced from PubChem (CID 178010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).