1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen

C103H106N6O17S — CID 158549142

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158549142) has the molecular formula C103H106N6O17S and a molecular weight of 1732.07 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158549142
• Molecular Formula: C103H106N6O17S
• Molecular Weight: 1732.07 g/mol
• Exact Mass: 1730.73
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(CO)(CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNC(=O)c1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.Cc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)cc1.Cc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H28N2O7S.C26H24N2O4.2C25H23NO3.4H2/c1-26(15-30,16-31)29-37(33,34)21-8-5-18(6-9-21)22-4-2-3-20(28-22)14-25(32)27(11-12-27)19-7-10-23-24(13-19)36-17-35-23;1-16-10-19(17-4-3-5-18(11-17)25(30)27-2)14-28-21(16)13-24(29)26(8-9-26)20-6-7-22-23(12-20)32-15-31-22;1-16-3-5-18(6-4-16)21-9-8-20(26-17(21)2)14-24(27)25(11-12-25)19-7-10-22-23(13-19)29-15-28-22;1-16-5-3-4-6-20(16)18-11-17(2)21(26-14-18)13-24(27)25(9-10-25)19-7-8-22-23(12-19)29-15-28-22;;;;/h2-10,13,29-31H,11-12,14-17H2,1H3;3-7,10-12,14H,8-9,13,15H2,1-2H3,(H,27,30);3-10,13H,11-12,14-15H2,1-2H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;4*1H
• InChIKey: HPMMXIKPRSKTTQ-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 309.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.07
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen (CID 158549142) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen is CC(CO)(CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNC(=O)c1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.Cc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)cc1.Cc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is HPMMXIKPRSKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S.C26H24N2O4.2C25H23NO3.4H2/c1-26(15-30,16-31)29-37(33,34)21-8-5-18(6-9-21)22-4-2-3-20(28-22)14-25(32)27(11-12-27)19-7-10-23-24(13-19)36-17-35-23;1-16-10-19(17-4-3-5-18(11-17)25(30)27-2)14-28-21(16)13-24(29)26(8-9-26)20-6-7-22-23(12-20)32-15-31-22;1-16-3-5-18(6-4-16)21-9-8-20(26-17(21)2)14-24(27)25(11-12-25)19-7-10-22-23(13-19)29-15-28-22;1-16-5-3-4-6-20(16)18-11-17(2)21(26-14-18)13-24(27)25(9-10-25)19-7-8-22-23(12-19)29-15-28-22;;;;/h2-10,13,29-31H,11-12,14-17H2,1H3;3-7,10-12,14H,8-9,13,15H2,1-2H3,(H,27,30);3-10,13H,11-12,14-15H2,1-2H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;4*1H.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1732.07 g/mol, XLogP of 17.19, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158549142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).