1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide

C135H135N7O20S2 — CID 157187436

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide (PubChem CID 157187436) has the molecular formula C135H135N7O20S2 and a molecular weight of 2239.73 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide
• PubChem CID: 157187436
• Molecular Formula: C135H135N7O20S2
• Molecular Weight: 2239.73 g/mol
• Exact Mass: 2237.92
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide
• SMILES: CC(C)(C)CCNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC1CCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccccc1C(C)C.Cc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)c1
• InChI: InChI=1S/C29H32N2O5S.C28H28N2O5S.C27H27NO3.C26H25NO4.C25H23NO3/c1-28(2,3)15-16-30-37(33,34)23-10-7-20(8-11-23)24-6-4-5-22(31-24)18-27(32)29(13-14-29)21-9-12-25-26(17-21)36-19-35-25;1-19-4-3-15-30(19)36(32,33)23-10-7-20(8-11-23)24-6-2-5-22(29-24)17-27(31)28(13-14-28)21-9-12-25-26(16-21)35-18-34-25;1-17(2)21-6-4-5-7-22(21)23-15-28-20(12-18(23)3)14-26(29)27(10-11-27)19-8-9-24-25(13-19)31-16-30-24;1-16-17(2)22(27-14-21(16)18-4-7-20(29-3)8-5-18)13-25(28)26(10-11-26)19-6-9-23-24(12-19)31-15-30-23;1-16-4-3-5-18(12-16)21-8-7-20(26-17(21)2)14-24(27)25(10-11-25)19-6-9-22-23(13-19)29-15-28-22/h4-12,17,30H,13-16,18-19H2,1-3H3;2,5-12,16,19H,3-4,13-15,17-18H2,1H3;4-9,12-13,15,17H,10-11,14,16H2,1-3H3;4-9,12,14H,10-11,13,15H2,1-3H3;3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: APHBRLKXRDUGNX-UHFFFAOYSA-N
• XLogP: 25.17
• TPSA: 334.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.73
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide (CID 157187436) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide is CC(C)(C)CCNS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC1CCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccccc1C(C)C.Cc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)c1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide?

The InChIKey is APHBRLKXRDUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S.C28H28N2O5S.C27H27NO3.C26H25NO4.C25H23NO3/c1-28(2,3)15-16-30-37(33,34)23-10-7-20(8-11-23)24-6-4-5-22(31-24)18-27(32)29(13-14-29)21-9-12-25-26(17-21)36-19-35-25;1-19-4-3-15-30(19)36(32,33)23-10-7-20(8-11-23)24-6-2-5-22(29-24)17-27(31)28(13-14-28)21-9-12-25-26(16-21)35-18-34-25;1-17(2)21-6-4-5-7-22(21)23-15-28-20(12-18(23)3)14-26(29)27(10-11-27)19-8-9-24-25(13-19)31-16-30-24;1-16-17(2)22(27-14-21(16)18-4-7-20(29-3)8-5-18)13-25(28)26(10-11-26)19-6-9-23-24(12-19)31-15-30-23;1-16-4-3-5-18(12-16)21-8-7-20(26-17(21)2)14-24(27)25(10-11-25)19-6-9-22-23(13-19)29-15-28-22/h4-12,17,30H,13-16,18-19H2,1-3H3;2,5-12,16,19H,3-4,13-15,17-18H2,1H3;4-9,12-13,15,17H,10-11,14,16H2,1-3H3;4-9,12,14H,10-11,13,15H2,1-3H3;3-9,12-13H,10-11,14-15H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide has a molecular weight of 2239.73 g/mol, XLogP of 25.17, 33 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-methyl-5-(2-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(3,3-dimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 157187436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).