carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid

C138H122N20O16 — CID 158192875

IUPACcarbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CC(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(CO)c4)cc3C2=O)n1.O=C=O
InChIInChI=1S/C29H26N4O3.C28H26N4O3.C27H22N4O3.C27H24N4O3.C26H24N4O2.CO2/c1-18(2)32-15-14-30-26(32)24-4-3-5-25(31-24)33-17-21-7-6-20(16-23(21)27(33)34)19-8-10-22(11-9-19)29(12-13-29)28(35)36;1-17(2)31-14-13-29-26(31)24-5-4-6-25(30-24)32-16-22-12-11-21(15-23(22)27(32)33)20-9-7-19(8-10-20)18(3)28(34)35;1-16(2)30-11-10-28-25(30)23-4-3-5-24(29-23)31-14-19-7-6-18(13-22(19)26(31)32)17-8-9-21-20(12-17)15-34-27(21)33;1-17(2)30-13-12-28-26(30)23-4-3-5-24(29-23)31-16-21-11-10-20(15-22(21)27(31)34)19-8-6-18(7-9-19)14-25(32)33;1-17(2)29-12-11-27-25(29)23-7-4-8-24(28-23)30-15-21-10-9-20(14-22(21)26(30)32)19-6-3-5-18(13-19)16-31;2-1-3/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,35,36);4-15,17-18H,16H2,1-3H3,(H,34,35);3-13,16H,14-15H2,1-2H3;3-13,15,17H,14,16H2,1-2H3,(H,32,33);3-14,17,31H,15-16H2,1-2H3;
InChIKeyFZZDADNTNIVRQX-UHFFFAOYSA-N
MW2316.62 g/mol
LogP25.28
Rot. Bonds27

About carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid

carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid (PubChem CID 158192875) has the molecular formula C138H122N20O16 and a molecular weight of 2316.62 g/mol. Its IUPAC name is carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Namecarbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
PubChem CID158192875
Molecular FormulaC138H122N20O16
Molecular Weight2316.62 g/mol
Exact Mass2314.93
IUPAC Namecarbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CC(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(CO)c4)cc3C2=O)n1.O=C=O
InChIInChI=1S/C29H26N4O3.C28H26N4O3.C27H22N4O3.C27H24N4O3.C26H24N4O2.CO2/c1-18(2)32-15-14-30-26(32)24-4-3-5-25(31-24)33-17-21-7-6-20(16-23(21)27(33)34)19-8-10-22(11-9-19)29(12-13-29)28(35)36;1-17(2)31-14-13-29-26(31)24-5-4-6-25(30-24)32-16-22-12-11-21(15-23(22)27(32)33)20-9-7-19(8-10-20)18(3)28(34)35;1-16(2)30-11-10-28-25(30)23-4-3-5-24(29-23)31-14-19-7-6-18(13-22(19)26(31)32)17-8-9-21-20(12-17)15-34-27(21)33;1-17(2)30-13-12-28-26(30)23-4-3-5-24(29-23)31-16-21-11-10-20(15-22(21)27(31)34)19-8-6-18(7-9-19)14-25(32)33;1-17(2)29-12-11-27-25(29)23-7-4-8-24(28-23)30-15-21-10-9-20(14-22(21)26(30)32)19-6-3-5-18(13-19)16-31;2-1-3/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,35,36);4-15,17-18H,16H2,1-3H3,(H,34,35);3-13,16H,14-15H2,1-2H3;3-13,15,17H,14,16H2,1-2H3,(H,32,33);3-14,17,31H,15-16H2,1-2H3;
InChIKeyFZZDADNTNIVRQX-UHFFFAOYSA-N
XLogP25.28
TPSA447.67 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.62
LogP ≤ 525.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[2-(1-hydroxycyclopropyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-7H-purin-8-one;oxolane
CID 158619529
Methyl 4-[6-(1-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(1-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-hydroxyethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160766864
2-[2-(1-hydroxycyclopropyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(2-hydroxyethyl)triazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate;2-(2-propan-2-ylphenyl)-7-[[4-(2H-triazol-4-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162260717
2-[2-(1-hydroxycyclopropyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methyl 2-[7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]benzoate;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(2H-triazol-4-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167637259
Benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)
CID 139147799
4-[4-[4-[6-[2-[4-[4-[4-(6-Methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
CID 146389789
(1-Bromoimidazo[1,5-a]pyridin-3-yl)-(2-methylphenyl)methanone;imidazo[1,5-a]pyridine;imidazo[1,5-a]pyrimidin-6-yl-(2-methylphenyl)methanone;4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoic acid;methyl 4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoate
CID 157107320
6-(2-cyclopropyl-2-oxoethyl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-fluoro-3H-isoindol-1-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-N,N-dimethyl-3-oxo-1H-isoindole-5-carboxamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 157119190
2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
CID 157280733
tris(carbon dioxide);bis(6-cyclopentyl-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one);2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-6-(4-methylpiperidin-1-yl)-3H-isoindol-1-one;1-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]piperidine-3-carboxylic acid;methyl 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoate
CID 157393735
2,5-difluoro-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;3-fluoro-4-methyl-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;methyl 3-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate;methyl 4-fluoro-3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate;methyl 3-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 157475385
4-methyl-5-[2-[4-[2-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 157587103

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?
The IUPAC name of carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid (CID 158192875) is carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid.
What is the SMILES notation for carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?
The canonical SMILES for carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)cc1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CC(=O)O)cc4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)COC5=O)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(CO)c4)cc3C2=O)n1.O=C=O.
What is the InChIKey of carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?
The InChIKey is FZZDADNTNIVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3.C28H26N4O3.C27H22N4O3.C27H24N4O3.C26H24N4O2.CO2/c1-18(2)32-15-14-30-26(32)24-4-3-5-25(31-24)33-17-21-7-6-20(16-23(21)27(33)34)19-8-10-22(11-9-19)29(12-13-29)28(35)36;1-17(2)31-14-13-29-26(31)24-5-4-6-25(30-24)32-16-22-12-11-21(15-23(22)27(32)33)20-9-7-19(8-10-20)18(3)28(34)35;1-16(2)30-11-10-28-25(30)23-4-3-5-24(29-23)31-14-19-7-6-18(13-22(19)26(31)32)17-8-9-21-20(12-17)15-34-27(21)33;1-17(2)30-13-12-28-26(30)23-4-3-5-24(29-23)31-16-21-11-10-20(15-22(21)27(31)34)19-8-6-18(7-9-19)14-25(32)33;1-17(2)29-12-11-27-25(29)23-7-4-8-24(28-23)30-15-21-10-9-20(14-22(21)26(30)32)19-6-3-5-18(13-19)16-31;2-1-3/h3-11,14-16,18H,12-13,17H2,1-2H3,(H,35,36);4-15,17-18H,16H2,1-3H3,(H,34,35);3-13,16H,14-15H2,1-2H3;3-13,15,17H,14,16H2,1-2H3,(H,32,33);3-14,17,31H,15-16H2,1-2H3;.
What are the key properties of carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?
carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid has a molecular weight of 2316.62 g/mol, XLogP of 25.28, 27 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-[3-(hydroxymethyl)phenyl]-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;6-(1-oxo-3H-2-benzofuran-5-yl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3H-isoindol-1-one;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]acetic acid;1-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]cyclopropane-1-carboxylic acid;2-[4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 158192875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).