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

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).