(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine

C29H35F3N4O3 — CID 145208300

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine (PubChem CID 145208300) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine
• PubChem CID: 145208300
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine
• SMILES: CCC(=O)/N=C(\N)c1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)O)cc1F.[H]/N=C/C
• InChI: InChI=1S/C27H30F3N3O3.C2H5N/c1-5-22(34)32-26(31)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(35)36;1-2-3/h6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,35,36)(H2,31,32,34);2-3H,1H3/b9-6+;3-2+
• InChIKey: DPORJKNVYUIGCN-POARWDMESA-N
• XLogP: 5.44
• TPSA: 119.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine?

The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine (CID 145208300) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine is CCC(=O)/N=C(\N)c1ccc2c(c1)CC(C)N(CC(C)(C)F)C2c1c(F)cc(/C=C/C(=O)O)cc1F.[H]/N=C/C.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine?

The InChIKey is DPORJKNVYUIGCN-POARWDMESA-N. The full InChI is InChI=1S/C27H30F3N3O3.C2H5N/c1-5-22(34)32-26(31)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(35)36;1-2-3/h6-9,11-13,15,25H,5,10,14H2,1-4H3,(H,35,36)(H2,31,32,34);2-3H,1H3/b9-6+;3-2+.

What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine?

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine has a molecular weight of 544.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(N'-propanoylcarbamimidoyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;ethanimine is sourced from PubChem (CID 145208300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).