5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one

C29H39F3N6O2 — CID 176708103

About 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one

5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one (PubChem CID 176708103) has the molecular formula C29H39F3N6O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
• PubChem CID: 176708103
• Molecular Formula: C29H39F3N6O2
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.31
• IUPAC Name: 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
• SMILES: CCC(C)c1ccc(NC(C)c2cc(C)cc3c(=O)n(C)c(N4CCN(CC(F)(F)F)CC4)cc23)c(N(C)O)n1
• InChI: InChI=1S/C29H39F3N6O2/c1-7-19(3)24-8-9-25(27(34-24)36(6)40)33-20(4)21-14-18(2)15-23-22(21)16-26(35(5)28(23)39)38-12-10-37(11-13-38)17-29(30,31)32/h8-9,14-16,19-20,33,40H,7,10-13,17H2,1-6H3
• InChIKey: MLFGLQRSMPRJKW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one?

The IUPAC name of 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one (CID 176708103) is 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one.

What is the SMILES notation for 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one?

The canonical SMILES for 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one is CCC(C)c1ccc(NC(C)c2cc(C)cc3c(=O)n(C)c(N4CCN(CC(F)(F)F)CC4)cc23)c(N(C)O)n1.

What is the InChIKey of 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one?

The InChIKey is MLFGLQRSMPRJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N6O2/c1-7-19(3)24-8-9-25(27(34-24)36(6)40)33-20(4)21-14-18(2)15-23-22(21)16-26(35(5)28(23)39)38-12-10-37(11-13-38)17-29(30,31)32/h8-9,14-16,19-20,33,40H,7,10-13,17H2,1-6H3.

What are the key properties of 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one?

5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one has a molecular weight of 560.67 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one is sourced from PubChem (CID 176708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).