3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C102H105F9N16O18 — CID 159596090

About 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 159596090) has the molecular formula C102H105F9N16O18 and a molecular weight of 2014.04 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 159596090
• Molecular Formula: C102H105F9N16O18
• Molecular Weight: 2014.04 g/mol
• Exact Mass: 2012.76
• IUPAC Name: 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: C/N=C/C(=CN)C1C(C(=O)O)c2ccccc2C(=O)N1CC(C)C.C/N=C/C(=CN)C1C(C(=O)O)c2ccccc2C(=O)N1CC(F)(F)F.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cccnc1.O=C(O)C1c2ccccc2C(=O)N(CC2CC2)C1c1cccnc1.[H]/N=C/C(=C\N)C1C(C(=O)O)c2ccccc2C(=O)N1CC(C)C.[H]/N=C/C(=C\N)C1C(C(=O)O)c2ccccc2C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C19H18N2O3.C18H23N3O3.C17H13F3N2O3.C17H21N3O3.C16H16F3N3O3.C15H14F3N3O3/c22-18-15-6-2-1-5-14(15)16(19(23)24)17(13-4-3-9-20-10-13)21(18)11-12-7-8-12;1-11(2)10-21-16(12(8-19)9-20-3)15(18(23)24)13-6-4-5-7-14(13)17(21)22;18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23;1-10(2)9-20-15(11(7-18)8-19)14(17(22)23)12-5-3-4-6-13(12)16(20)21;1-21-7-9(6-20)13-12(15(24)25)10-4-2-3-5-11(10)14(23)22(13)8-16(17,18)19;16-15(17,18)7-21-12(8(5-19)6-20)11(14(23)24)9-3-1-2-4-10(9)13(21)22/h1-6,9-10,12,16-17H,7-8,11H2,(H,23,24);4-9,11,15-16H,10,19H2,1-3H3,(H,23,24);1-8,13-14H,9H2,(H,24,25);3-8,10,14-15,18H,9,19H2,1-2H3,(H,22,23);2-7,12-13H,8,20H2,1H3,(H,24,25);1-6,11-12,19H,7,20H2,(H,23,24)/b;12-8?,20-9+;;11-8+,18-7+;9-6?,21-7+;8-6+,19-5+
• InChIKey: NTRLHPHCEAPKGV-BWIKKTCUSA-N
• XLogP: 13.09
• TPSA: 547.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.04
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 159596090) is 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is C/N=C/C(=CN)C1C(C(=O)O)c2ccccc2C(=O)N1CC(C)C.C/N=C/C(=CN)C1C(C(=O)O)c2ccccc2C(=O)N1CC(F)(F)F.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cccnc1.O=C(O)C1c2ccccc2C(=O)N(CC2CC2)C1c1cccnc1.[H]/N=C/C(=C\N)C1C(C(=O)O)c2ccccc2C(=O)N1CC(C)C.[H]/N=C/C(=C\N)C1C(C(=O)O)c2ccccc2C(=O)N1CC(F)(F)F.

What is the InChIKey of 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is NTRLHPHCEAPKGV-BWIKKTCUSA-N. The full InChI is InChI=1S/C19H18N2O3.C18H23N3O3.C17H13F3N2O3.C17H21N3O3.C16H16F3N3O3.C15H14F3N3O3/c22-18-15-6-2-1-5-14(15)16(19(23)24)17(13-4-3-9-20-10-13)21(18)11-12-7-8-12;1-11(2)10-21-16(12(8-19)9-20-3)15(18(23)24)13-6-4-5-7-14(13)17(21)22;18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23;1-10(2)9-20-15(11(7-18)8-19)14(17(22)23)12-5-3-4-6-13(12)16(20)21;1-21-7-9(6-20)13-12(15(24)25)10-4-2-3-5-11(10)14(23)22(13)8-16(17,18)19;16-15(17,18)7-21-12(8(5-19)6-20)11(14(23)24)9-3-1-2-4-10(9)13(21)22/h1-6,9-10,12,16-17H,7-8,11H2,(H,23,24);4-9,11,15-16H,10,19H2,1-3H3,(H,23,24);1-8,13-14H,9H2,(H,24,25);3-8,10,14-15,18H,9,19H2,1-2H3,(H,22,23);2-7,12-13H,8,20H2,1H3,(H,24,25);1-6,11-12,19H,7,20H2,(H,23,24)/b;12-8?,20-9+;;11-8+,18-7+;9-6?,21-7+;8-6+,19-5+.

What are the key properties of 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?

3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 2014.04 g/mol, XLogP of 13.09, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 159596090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).