Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate
C101H95N13O10S — CID 159613221
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcarbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate
SMILESCCn1c(=O)n(CC)c2cc(-c3cc(-c4cccnc4)[nH]c3-c3cccc(C)c3)ccc21.COC(=O)C1=C(c2ccncc2)CC(c2ccncc2)=C1C.Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)cc(C5=CN=CC5)n4CC(=O)N4CCOCC4)ccc3n2)s1.Cn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1.O=C=O
InChIInChI=1S/C34H37N5O2S.C27H26N4O.C21H16N2O3.C18H16N2O2.CO2/c1-22-34(42-23(2)36-22)30-11-8-25-18-26(9-10-29(25)37-30)33-28(24-6-4-3-5-7-24)19-31(27-12-13-35-20-27)39(33)21-32(40)38-14-16-41-17-15-38;1-4-30-24-12-11-19(15-25(24)31(5-2)27(30)32)22-16-23(21-10-7-13-28-17-21)29-26(22)20-9-6-8-18(3)14-20;1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25;1-12-15(13-3-7-19-8-4-13)11-16(17(12)18(21)22-2)14-5-9-20-10-6-14;2-1-3/h8-11,13,18-20,24H,3-7,12,14-17,21H2,1-2H3;6-17,29H,4-5H2,1-3H3;2-13H,1H3,(H,24,25);3-10H,11H2,1-2H3;
InChIKeyMMYUMKKVXRFCGZ-UHFFFAOYSA-N
MW1683.02 g/mol
LogP20.45
Rot. Bonds18
About Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate
Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 159613221) has the molecular formula C101H95N13O10S and a molecular weight of 1683.02 g/mol. Its IUPAC name is carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate.
Molecular Properties
| Compound Name | Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate |
|---|---|
| PubChem CID | 159613221 |
| Molecular Formula | C101H95N13O10S |
| Molecular Weight | 1683.02 g/mol |
| Exact Mass | 1681.70 |
| IUPAC Name | carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate |
| SMILES | CCn1c(=O)n(CC)c2cc(-c3cc(-c4cccnc4)[nH]c3-c3cccc(C)c3)ccc21.COC(=O)C1=C(c2ccncc2)CC(c2ccncc2)=C1C.Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)cc(C5=CN=CC5)n4CC(=O)N4CCOCC4)ccc3n2)s1.Cn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1.O=C=O |
| InChI | InChI=1S/C34H37N5O2S.C27H26N4O.C21H16N2O3.C18H16N2O2.CO2/c1-22-34(42-23(2)36-22)30-11-8-25-18-26(9-10-29(25)37-30)33-28(24-6-4-3-5-7-24)19-31(27-12-13-35-20-27)39(33)21-32(40)38-14-16-41-17-15-38;1-4-30-24-12-11-19(15-25(24)31(5-2)27(30)32)22-16-23(21-10-7-13-28-17-21)29-26(22)20-9-6-8-18(3)14-20;1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25;1-12-15(13-3-7-19-8-4-13)11-16(17(12)18(21)22-2)14-5-9-20-10-6-14;2-1-3/h8-11,13,18-20,24H,3-7,12,14-17,21H2,1-2H3;6-17,29H,4-5H2,1-3H3;2-13H,1H3,(H,24,25);3-10H,11H2,1-2H3; |
| InChIKey | MMYUMKKVXRFCGZ-UHFFFAOYSA-N |
| XLogP | 20.45 |
| TPSA | 282.70 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1683.02 |
| LogP ≤ 5 | 20.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate (CID 159613221) is carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate is CCn1c(=O)n(CC)c2cc(-c3cc(-c4cccnc4)[nH]c3-c3cccc(C)c3)ccc21.COC(=O)C1=C(c2ccncc2)CC(c2ccncc2)=C1C.Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)cc(C5=CN=CC5)n4CC(=O)N4CCOCC4)ccc3n2)s1.Cn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1.O=C=O.
What is the InChIKey of Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is MMYUMKKVXRFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S.C27H26N4O.C21H16N2O3.C18H16N2O2.CO2/c1-22-34(42-23(2)36-22)30-11-8-25-18-26(9-10-29(25)37-30)33-28(24-6-4-3-5-7-24)19-31(27-12-13-35-20-27)39(33)21-32(40)38-14-16-41-17-15-38;1-4-30-24-12-11-19(15-25(24)31(5-2)27(30)32)22-16-23(21-10-7-13-28-17-21)29-26(22)20-9-6-8-18(3)14-20;1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25;1-12-15(13-3-7-19-8-4-13)11-16(17(12)18(21)22-2)14-5-9-20-10-6-14;2-1-3/h8-11,13,18-20,24H,3-7,12,14-17,21H2,1-2H3;6-17,29H,4-5H2,1-3H3;2-13H,1H3,(H,24,25);3-10H,11H2,1-2H3;.
What are the key properties of Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate?
Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 1683.02 g/mol, XLogP of 20.45, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 159613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159613221 — identifiers, structure, computed properties (public domain)
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