1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

C122H106Cl2N6O20S — CID 159832365

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 159832365) has the molecular formula C122H106Cl2N6O20S and a molecular weight of 2079.18 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
• PubChem CID: 159832365
• Molecular Formula: C122H106Cl2N6O20S
• Molecular Weight: 2079.18 g/mol
• Exact Mass: 2076.66
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide
• SMILES: COc1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c1.O=C(Cc1ccc(-c2cccc(O)c2)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2cc(Cl)cc(Cl)c2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)C3CCCC(CO)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1cccc(-c2ccccc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H31NO6S.C24H21NO4.C23H17Cl2NO3.C23H19NO4.C22H18N2O3/c32-18-20-3-1-5-25(15-20)38(34,35)24-10-7-21(8-11-24)26-6-2-4-23(31-26)17-29(33)30(13-14-30)22-9-12-27-28(16-22)37-19-36-27;1-27-19-6-2-4-16(12-19)20-7-3-5-18(25-20)14-23(26)24(10-11-24)17-8-9-21-22(13-17)29-15-28-21;24-16-8-14(9-17(25)11-16)19-3-1-2-18(26-19)12-22(27)23(6-7-23)15-4-5-20-21(10-15)29-13-28-20;25-19-3-1-2-15(10-19)16-4-6-18(24-13-16)12-22(26)23(8-9-23)17-5-7-20-21(11-17)28-14-27-20;25-21(22(11-12-22)16-9-10-18-19(13-16)27-14-26-18)24-20-8-4-7-17(23-20)15-5-2-1-3-6-15/h2,4,6-12,16,20,25,32H,1,3,5,13-15,17-19H2;2-9,12-13H,10-11,14-15H2,1H3;1-5,8-11H,6-7,12-13H2;1-7,10-11,13,25H,8-9,12,14H2;1-10,13H,11-12,14H2,(H,23,24,25)
• InChIKey: NNPRPDGHTTVHSD-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 337.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.18
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide (CID 159832365) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is COc1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c1.O=C(Cc1ccc(-c2cccc(O)c2)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2cc(Cl)cc(Cl)c2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)C3CCCC(CO)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1cccc(-c2ccccc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?

The InChIKey is NNPRPDGHTTVHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6S.C24H21NO4.C23H17Cl2NO3.C23H19NO4.C22H18N2O3/c32-18-20-3-1-5-25(15-20)38(34,35)24-10-7-21(8-11-24)26-6-2-4-23(31-26)17-29(33)30(13-14-30)22-9-12-27-28(16-22)37-19-36-27;1-27-19-6-2-4-16(12-19)20-7-3-5-18(25-20)14-23(26)24(10-11-24)17-8-9-21-22(13-17)29-15-28-21;24-16-8-14(9-17(25)11-16)19-3-1-2-18(26-19)12-22(27)23(6-7-23)15-4-5-20-21(10-15)29-13-28-20;25-19-3-1-2-15(10-19)16-4-6-18(24-13-16)12-22(26)23(8-9-23)17-5-7-20-21(11-17)28-14-27-20;25-21(22(11-12-22)16-9-10-18-19(13-16)27-14-26-18)24-20-8-4-7-17(23-20)15-5-2-1-3-6-15/h2,4,6-12,16,20,25,32H,1,3,5,13-15,17-19H2;2-9,12-13H,10-11,14-15H2,1H3;1-5,8-11H,6-7,12-13H2;1-7,10-11,13,25H,8-9,12,14H2;1-10,13H,11-12,14H2,(H,23,24,25).

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 2079.18 g/mol, XLogP of 22.78, 28 rotatable bonds, 3 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-[6-(3,5-dichlorophenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[3-(hydroxymethyl)cyclohexyl]sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-hydroxyphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-methoxyphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-(6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159832365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).