(2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

C114H116F12N21O22- — CID 159988191

About (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (PubChem CID 159988191) has the molecular formula C114H116F12N21O22- and a molecular weight of 2360.28 g/mol. Its IUPAC name is (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159988191
• Molecular Formula: C114H116F12N21O22-
• Molecular Weight: 2360.28 g/mol
• Exact Mass: 2358.84
• IUPAC Name: (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1.COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H]([NH3+])c2ccccc2)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.N[C@H](C(=O)N1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H33N5O4.C25H25N5O2.C17H17N5O.C17H18N4O.C17H20N2O6.4C2HF3O2/c1-30(2,3)39-29(37)33-26(21-8-6-5-7-9-21)28(36)34-15-14-24-22(19-34)16-31-27-25(24)17-32-35(27)18-20-10-12-23(38-4)13-11-20;1-32-20-9-7-17(8-10-20)15-30-24-22(14-28-30)21-11-12-29(16-19(21)13-27-24)25(31)23(26)18-5-3-2-4-6-18;18-15(11-4-2-1-3-5-11)17(23)22-7-6-13-12(10-22)8-19-16-14(13)9-20-21-16;1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;1-17(2,3)24-16(23)18-14(11-7-5-4-6-8-11)15(22)25-19-12(20)9-10-13(19)21;4*3-2(4,5)1(6)7/h5-13,16-17,26H,14-15,18-19H2,1-4H3,(H,33,37);2-10,13-14,23H,11-12,15-16,26H2,1H3;1-5,8-9,15H,6-7,10,18H2,(H,19,20,21);2-5,9-10,18H,6-8,11H2,1H3;4-8,14H,9-10H2,1-3H3,(H,18,23);4*(H,6,7)/p-1/t26-;23-;15-;;14-;;;;/m000.0..../s1
• InChIKey: JPEOWPSNZIPIMD-NPRFHPGNSA-M
• XLogP: 12.39
• TPSA: 583.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.28
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) (CID 159988191) is (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1.COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H]([NH3+])c2ccccc2)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.N[C@H](C(=O)N1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JPEOWPSNZIPIMD-NPRFHPGNSA-M. The full InChI is InChI=1S/C30H33N5O4.C25H25N5O2.C17H17N5O.C17H18N4O.C17H20N2O6.4C2HF3O2/c1-30(2,3)39-29(37)33-26(21-8-6-5-7-9-21)28(36)34-15-14-24-22(19-34)16-31-27-25(24)17-32-35(27)18-20-10-12-23(38-4)13-11-20;1-32-20-9-7-17(8-10-20)15-30-24-22(14-28-30)21-11-12-29(16-19(21)13-27-24)25(31)23(26)18-5-3-2-4-6-18;18-15(11-4-2-1-3-5-11)17(23)22-7-6-13-12(10-22)8-19-16-14(13)9-20-21-16;1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;1-17(2,3)24-16(23)18-14(11-7-5-4-6-8-11)15(22)25-19-12(20)9-10-13(19)21;4*3-2(4,5)1(6)7/h5-13,16-17,26H,14-15,18-19H2,1-4H3,(H,33,37);2-10,13-14,23H,11-12,15-16,26H2,1H3;1-5,8-9,15H,6-7,10,18H2,(H,19,20,21);2-5,9-10,18H,6-8,11H2,1H3;4-8,14H,9-10H2,1-3H3,(H,18,23);4*(H,6,7)/p-1/t26-;23-;15-;;14-;;;;/m000.0..../s1.

What are the key properties of (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2360.28 g/mol, XLogP of 12.39, 20 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;tert-butyl N-[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate;[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159988191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).