1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

C105H106N8O17S2 — CID 162139491

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 162139491) has the molecular formula C105H106N8O17S2 and a molecular weight of 1816.18 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 162139491
• Molecular Formula: C105H106N8O17S2
• Molecular Weight: 1816.18 g/mol
• Exact Mass: 1814.71
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• SMILES: COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)cc1.COc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)c1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)c1
• InChI: InChI=1S/2C27H29N3O5S.C26H25NO3.C25H23NO4/c1-35-22-7-2-5-20(17-22)27(14-15-27)26(32)29-25-9-3-8-24(28-25)19-10-12-23(13-11-19)36(33,34)30-16-4-6-21(30)18-31;1-35-22-11-9-20(10-12-22)27(15-16-27)26(32)29-25-6-2-5-24(28-25)19-7-13-23(14-8-19)36(33,34)30-17-3-4-21(30)18-31;1-16-5-4-6-19(11-16)21-14-27-22(18(3)17(21)2)13-25(28)26(9-10-26)20-7-8-23-24(12-20)30-15-29-23;1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22/h2-3,5,7-13,17,21,31H,4,6,14-16,18H2,1H3,(H,28,29,32);2,5-14,21,31H,3-4,15-18H2,1H3,(H,28,29,32);4-8,11-12,14H,9-10,13,15H2,1-3H3;2-7,10-11,13,27H,8-9,12,14-15H2,1H3/t2*21-;;/m11../s1
• InChIKey: ZJSUXJJHIYSFPD-XQCCWYRPSA-N
• XLogP: 16.51
• TPSA: 334.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.18
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 162139491) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)cc1.COc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)c1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)c1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?

The InChIKey is ZJSUXJJHIYSFPD-XQCCWYRPSA-N. The full InChI is InChI=1S/2C27H29N3O5S.C26H25NO3.C25H23NO4/c1-35-22-7-2-5-20(17-22)27(14-15-27)26(32)29-25-9-3-8-24(28-25)19-10-12-23(13-11-19)36(33,34)30-16-4-6-21(30)18-31;1-35-22-11-9-20(10-12-22)27(15-16-27)26(32)29-25-6-2-5-24(28-25)19-7-13-23(14-8-19)36(33,34)30-17-3-4-21(30)18-31;1-16-5-4-6-19(11-16)21-14-27-22(18(3)17(21)2)13-25(28)26(9-10-26)20-7-8-23-24(12-20)30-15-29-23;1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22/h2-3,5,7-13,17,21,31H,4,6,14-16,18H2,1H3,(H,28,29,32);2,5-14,21,31H,3-4,15-18H2,1H3,(H,28,29,32);4-8,11-12,14H,9-10,13,15H2,1-3H3;2-7,10-11,13,27H,8-9,12,14-15H2,1H3/t2*21-;;/m11../s1.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 1816.18 g/mol, XLogP of 16.51, 27 rotatable bonds, 5 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-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162139491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).