(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H32F3N5O2 — CID 162434941

About (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 162434941) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 162434941
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: C[C@H]1CN(CC(N)=O)Cc2cc(C(=O)Nc3ccc(CN4CC5CC(C4)N5C)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C27H32F3N5O2/c1-16-10-34(15-25(31)36)12-19-7-17(4-6-23(16)19)26(37)32-20-5-3-18(24(8-20)27(28,29)30)11-35-13-21-9-22(14-35)33(21)2/h3-8,16,21-22H,9-15H2,1-2H3,(H2,31,36)(H,32,37)/t16-,21?,22?/m0/s1
• InChIKey: BFNFGOAPPRKWFK-XDGVHFHYSA-N
• XLogP: 3.25
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 162434941) is (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is C[C@H]1CN(CC(N)=O)Cc2cc(C(=O)Nc3ccc(CN4CC5CC(C4)N5C)c(C(F)(F)F)c3)ccc21.

What is the InChIKey of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is BFNFGOAPPRKWFK-XDGVHFHYSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-16-10-34(15-25(31)36)12-19-7-17(4-6-23(16)19)26(37)32-20-5-3-18(24(8-20)27(28,29)30)11-35-13-21-9-22(14-35)33(21)2/h3-8,16,21-22H,9-15H2,1-2H3,(H2,31,36)(H,32,37)/t16-,21?,22?/m0/s1.

What are the key properties of (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 162434941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).