2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C102H97F9N16O18 — CID 157189536

IUPAC2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn[nH]c1.CC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cnn(C)c1.Cn1cc(C2C(C(=O)O)c3ccccc3C(=O)N2CC(F)(F)F)cn1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cccnc1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cn[nH]c1.O=C(O)C1c2ccccc2C(=O)N(CC2CC2)C1c1cccnc1
InChIInChI=1S/C19H18N2O3.C18H21N3O3.C17H13F3N2O3.C17H19N3O3.C16H14F3N3O3.C15H12F3N3O3/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)9-21-16(12-8-19-20(3)10-12)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(11-7-18-19-8-11)14(17(22)23)12-5-3-4-6-13(12)16(20)21;1-21-7-9(6-20-21)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(8-5-19-20-6-8)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);4-8,10-11,15-16H,9H2,1-3H3,(H,23,24);1-8,13-14H,9H2,(H,24,25);3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23);2-7,12-13H,8H2,1H3,(H,24,25);1-6,11-12H,7H2,(H,19,20)(H,23,24)
InChIKeyAPNLCLCSVZKPEU-UHFFFAOYSA-N
MW2005.97 g/mol
LogP15.42
Rot. Bonds21

About 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-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;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 157189536) has the molecular formula C102H97F9N16O18 and a molecular weight of 2005.97 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 Name2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID157189536
Molecular FormulaC102H97F9N16O18
Molecular Weight2005.97 g/mol
Exact Mass2004.70
IUPAC Name2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn[nH]c1.CC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cnn(C)c1.Cn1cc(C2C(C(=O)O)c3ccccc3C(=O)N2CC(F)(F)F)cn1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cccnc1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cn[nH]c1.O=C(O)C1c2ccccc2C(=O)N(CC2CC2)C1c1cccnc1
InChIInChI=1S/C19H18N2O3.C18H21N3O3.C17H13F3N2O3.C17H19N3O3.C16H14F3N3O3.C15H12F3N3O3/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)9-21-16(12-8-19-20(3)10-12)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(11-7-18-19-8-11)14(17(22)23)12-5-3-4-6-13(12)16(20)21;1-21-7-9(6-20-21)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(8-5-19-20-6-8)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);4-8,10-11,15-16H,9H2,1-3H3,(H,23,24);1-8,13-14H,9H2,(H,24,25);3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23);2-7,12-13H,8H2,1H3,(H,24,25);1-6,11-12H,7H2,(H,19,20)(H,23,24)
InChIKeyAPNLCLCSVZKPEU-UHFFFAOYSA-N
XLogP15.42
TPSA464.44 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.97
LogP ≤ 515.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 157189536) is 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn[nH]c1.CC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cnn(C)c1.Cn1cc(C2C(C(=O)O)c3ccccc3C(=O)N2CC(F)(F)F)cn1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cccnc1.O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1cn[nH]c1.O=C(O)C1c2ccccc2C(=O)N(CC2CC2)C1c1cccnc1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 APNLCLCSVZKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C18H21N3O3.C17H13F3N2O3.C17H19N3O3.C16H14F3N3O3.C15H12F3N3O3/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)9-21-16(12-8-19-20(3)10-12)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(11-7-18-19-8-11)14(17(22)23)12-5-3-4-6-13(12)16(20)21;1-21-7-9(6-20-21)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(8-5-19-20-6-8)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);4-8,10-11,15-16H,9H2,1-3H3,(H,23,24);1-8,13-14H,9H2,(H,24,25);3-8,10,14-15H,9H2,1-2H3,(H,18,19)(H,22,23);2-7,12-13H,8H2,1H3,(H,24,25);1-6,11-12H,7H2,(H,19,20)(H,23,24).
What are the key properties of 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-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;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 2005.97 g/mol, XLogP of 15.42, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-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 157189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).