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

C29H38F3N5O5 — CID 130273902

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

ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130273902) has the molecular formula C29H38F3N5O5 and a molecular weight of 593.65 g/mol. Its IUPAC name is ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 130273902
• Molecular Formula: C29H38F3N5O5
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.28
• IUPAC Name: ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c(cccc2NCC(=O)N(CCN(C)C(=O)OC(C)(C)C)Cc2ncccc2C(F)(F)F)C1
• InChI: InChI=1S/C29H38F3N5O5/c1-6-41-27(40)37-14-12-21-20(18-37)9-7-11-23(21)34-17-25(38)36(16-15-35(5)26(39)42-28(2,3)4)19-24-22(29(30,31)32)10-8-13-33-24/h7-11,13,34H,6,12,14-19H2,1-5H3
• InChIKey: DCYQBVOEIGYKLB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130273902) is ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2c(cccc2NCC(=O)N(CCN(C)C(=O)OC(C)(C)C)Cc2ncccc2C(F)(F)F)C1.

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

The InChIKey is DCYQBVOEIGYKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O5/c1-6-41-27(40)37-14-12-21-20(18-37)9-7-11-23(21)34-17-25(38)36(16-15-35(5)26(39)42-28(2,3)4)19-24-22(29(30,31)32)10-8-13-33-24/h7-11,13,34H,6,12,14-19H2,1-5H3.

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

ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 593.65 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130273902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).