1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen

C107H107N9O19S3 — CID 157211605

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen (PubChem CID 157211605) has the molecular formula C107H107N9O19S3 and a molecular weight of 1919.28 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen
• PubChem CID: 157211605
• Molecular Formula: C107H107N9O19S3
• Molecular Weight: 1919.28 g/mol
• Exact Mass: 1917.68
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.C[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.Cc1cc(-c2ccccc2)cnc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H]
• InChI: InChI=1S/C29H30N2O5S.C28H26N4O5S.C26H26N2O6S.C24H21NO3.2H2/c1-20-5-2-3-16-31(20)37(33,34)24-11-8-21(9-12-24)25-7-4-6-23(30-25)18-28(32)29(14-15-29)22-10-13-26-27(17-22)36-19-35-26;33-27(28(11-12-28)20-6-9-25-26(14-20)37-18-36-25)15-21-2-1-3-24(32-21)19-4-7-23(8-5-19)38(34,35)31-13-10-22-16-29-17-30-22;1-17(15-29)28-35(31,32)21-8-5-18(6-9-21)22-4-2-3-20(27-22)14-25(30)26(11-12-26)19-7-10-23-24(13-19)34-16-33-23;1-16-11-18(17-5-3-2-4-6-17)14-25-20(16)13-23(26)24(9-10-24)19-7-8-21-22(12-19)28-15-27-21;;/h4,6-13,17,20H,2-3,5,14-16,18-19H2,1H3;1-9,14,16-17,31H,10-13,15,18H2,(H,29,30);2-10,13,17,28-29H,11-12,14-16H2,1H3;2-8,11-12,14H,9-10,13,15H2,1H3;2*1H/t;;17-;;;/m..1.../s1
• InChIKey: ARYJPOAJMBCQSM-BWKBLWMOSA-N
• XLogP: 16.55
• TPSA: 372.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.28
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen (CID 157211605) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen is CC1CCCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.C[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.Cc1cc(-c2ccccc2)cnc1CC(=O)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen?

The InChIKey is ARYJPOAJMBCQSM-BWKBLWMOSA-N. The full InChI is InChI=1S/C29H30N2O5S.C28H26N4O5S.C26H26N2O6S.C24H21NO3.2H2/c1-20-5-2-3-16-31(20)37(33,34)24-11-8-21(9-12-24)25-7-4-6-23(30-25)18-28(32)29(14-15-29)22-10-13-26-27(17-22)36-19-35-26;33-27(28(11-12-28)20-6-9-25-26(14-20)37-18-36-25)15-21-2-1-3-24(32-21)19-4-7-23(8-5-19)38(34,35)31-13-10-22-16-29-17-30-22;1-17(15-29)28-35(31,32)21-8-5-18(6-9-21)22-4-2-3-20(27-22)14-25(30)26(11-12-26)19-7-10-23-24(13-19)34-16-33-23;1-16-11-18(17-5-3-2-4-6-17)14-25-20(16)13-23(26)24(9-10-24)19-7-8-21-22(12-19)28-15-27-21;;/h4,6-13,17,20H,2-3,5,14-16,18-19H2,1H3;1-9,14,16-17,31H,10-13,15,18H2,(H,29,30);2-10,13,17,28-29H,11-12,14-16H2,1H3;2-8,11-12,14H,9-10,13,15H2,1H3;2*1H/t;;17-;;;/m..1.../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen has a molecular weight of 1919.28 g/mol, XLogP of 16.55, 31 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3-methyl-5-phenyl-2-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157211605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).