3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide

C36H44F3N5O4 — CID 118255989

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide (PubChem CID 118255989) has the molecular formula C36H44F3N5O4 and a molecular weight of 667.77 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
• PubChem CID: 118255989
• Molecular Formula: C36H44F3N5O4
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.33
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
• SMILES: CCN(c1cc(-c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CC(C(F)(F)F)CC3)c1C)C1CCOCC1
• InChI: InChI=1S/C36H44F3N5O4/c1-4-44(27-9-13-47-14-10-27)32-18-25(24-5-8-33(40-20-24)43-11-15-48-16-12-43)17-29(22(32)2)34(45)41-21-31-28-7-6-26(36(37,38)39)19-30(28)23(3)42-35(31)46/h5,8,17-18,20,26-27H,4,6-7,9-16,19,21H2,1-3H3,(H,41,45)(H,42,46)
• InChIKey: RJYZMYOMFQWJJG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide (CID 118255989) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide.

What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide is CCN(c1cc(-c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CC(C(F)(F)F)CC3)c1C)C1CCOCC1.

What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?

The InChIKey is RJYZMYOMFQWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O4/c1-4-44(27-9-13-47-14-10-27)32-18-25(24-5-8-33(40-20-24)43-11-15-48-16-12-43)17-29(22(32)2)34(45)41-21-31-28-7-6-26(36(37,38)39)19-30(28)23(3)42-35(31)46/h5,8,17-18,20,26-27H,4,6-7,9-16,19,21H2,1-3H3,(H,41,45)(H,42,46).

What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide?

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide has a molecular weight of 667.77 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 118255989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).