tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)

C134H117FN20O16 — CID 158404946

IUPACtetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4CO)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4F)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C29H28N4O3.C26H24N4O2.C25H21FN4O.2C25H22N4O.4CO2/c1-18(2)32-15-14-30-26(32)24-6-5-7-25(31-24)33-17-21-9-8-20(16-23(21)27(33)34)19-10-12-22(13-11-19)29(3,4)28(35)36;1-17(2)29-13-12-27-25(29)23-8-5-9-24(28-23)30-15-19-11-10-18(14-22(19)26(30)32)21-7-4-3-6-20(21)16-31;1-16(2)29-13-12-27-24(29)22-8-5-9-23(28-22)30-15-18-11-10-17(14-20(18)25(30)31)19-6-3-4-7-21(19)26;2*1-17(2)28-14-13-26-24(28)22-9-6-10-23(27-22)29-16-20-12-11-19(15-21(20)25(29)30)18-7-4-3-5-8-18;4*2-1-3/h5-16,18H,17H2,1-4H3,(H,35,36);3-14,17,31H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;2*3-15,17H,16H2,1-2H3;;;;
InChIKeyGYOJCTCJFZCIHQ-UHFFFAOYSA-N
MW2282.53 g/mol
LogP24.43
Rot. Bonds23

About tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)

tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) (PubChem CID 158404946) has the molecular formula C134H117FN20O16 and a molecular weight of 2282.53 g/mol. Its IUPAC name is tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one).

Molecular Properties

Compound Nametetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)
PubChem CID158404946
Molecular FormulaC134H117FN20O16
Molecular Weight2282.53 g/mol
Exact Mass2280.89
IUPAC Nametetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4CO)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4F)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C29H28N4O3.C26H24N4O2.C25H21FN4O.2C25H22N4O.4CO2/c1-18(2)32-15-14-30-26(32)24-6-5-7-25(31-24)33-17-21-9-8-20(16-23(21)27(33)34)19-10-12-22(13-11-19)29(3,4)28(35)36;1-17(2)29-13-12-27-25(29)23-8-5-9-24(28-23)30-15-19-11-10-18(14-22(19)26(30)32)21-7-4-3-6-20(21)16-31;1-16(2)29-13-12-27-24(29)22-8-5-9-23(28-22)30-15-18-11-10-17(14-20(18)25(30)31)19-6-3-4-7-21(19)26;2*1-17(2)28-14-13-26-24(28)22-9-6-10-23(27-22)29-16-20-12-11-19(15-21(20)25(29)30)18-7-4-3-5-8-18;4*2-1-3/h5-16,18H,17H2,1-4H3,(H,35,36);3-14,17,31H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;2*3-15,17H,16H2,1-2H3;;;;
InChIKeyGYOJCTCJFZCIHQ-UHFFFAOYSA-N
XLogP24.43
TPSA449.19 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms171
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002282.53
LogP ≤ 524.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)?
The IUPAC name of tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) (CID 158404946) is tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one).
What is the SMILES notation for tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)?
The canonical SMILES for tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4CO)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccccc4F)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)?
The InChIKey is GYOJCTCJFZCIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C26H24N4O2.C25H21FN4O.2C25H22N4O.4CO2/c1-18(2)32-15-14-30-26(32)24-6-5-7-25(31-24)33-17-21-9-8-20(16-23(21)27(33)34)19-10-12-22(13-11-19)29(3,4)28(35)36;1-17(2)29-13-12-27-25(29)23-8-5-9-24(28-23)30-15-19-11-10-18(14-22(19)26(30)32)21-7-4-3-6-20(21)16-31;1-16(2)29-13-12-27-24(29)22-8-5-9-23(28-22)30-15-18-11-10-17(14-20(18)25(30)31)19-6-3-4-7-21(19)26;2*1-17(2)28-14-13-26-24(28)22-9-6-10-23(27-22)29-16-20-12-11-19(15-21(20)25(29)30)18-7-4-3-5-8-18;4*2-1-3/h5-16,18H,17H2,1-4H3,(H,35,36);3-14,17,31H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;2*3-15,17H,16H2,1-2H3;;;;.
What are the key properties of tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one)?
tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) has a molecular weight of 2282.53 g/mol, XLogP of 24.43, 23 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);6-(2-fluorophenyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-[2-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-methyl-2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;bis(6-phenyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one) is sourced from PubChem (CID 158404946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).