2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H36F3N5O3 — CID 130273849

About 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130273849) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 130273849
• Molecular Formula: C27H36F3N5O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CNCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)OCC(C)(C)C)C2
• InChI: InChI=1S/C27H36F3N5O3/c1-26(2,3)18-38-25(37)35-13-10-20-19(16-35)7-5-9-22(20)33-15-24(36)34(14-12-31-4)17-23-21(27(28,29)30)8-6-11-32-23/h5-9,11,31,33H,10,12-18H2,1-4H3
• InChIKey: XQWDAQBUYFQJFE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130273849) is 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)OCC(C)(C)C)C2.

What is the InChIKey of 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is XQWDAQBUYFQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-26(2,3)18-38-25(37)35-13-10-20-19(16-35)7-5-9-22(20)33-15-24(36)34(14-12-31-4)17-23-21(27(28,29)30)8-6-11-32-23/h5-9,11,31,33H,10,12-18H2,1-4H3.

What are the key properties of 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130273849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).