1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

C121H113N11O20S — CID 159718264

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159718264) has the molecular formula C121H113N11O20S and a molecular weight of 2073.36 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159718264
• Molecular Formula: C121H113N11O20S
• Molecular Weight: 2073.36 g/mol
• Exact Mass: 2071.79
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CN(C)c1ccc(-c2cncc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.O=C(Cc1ccc(-c2ccccc2)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(CN3CCOCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C28H28N2O4.C24H19NO5.C23H22N4O3.C23H21N3O5S.C23H19NO3.2H2/c31-27(28(10-11-28)22-8-9-25-26(16-22)34-19-33-25)17-23-2-1-3-24(29-23)21-6-4-20(5-7-21)18-30-12-14-32-15-13-30;26-22(24(9-10-24)18-6-8-20-21(11-18)30-14-29-20)12-19-7-5-17(13-25-19)15-1-3-16(4-2-15)23(27)28;1-27(2)17-6-3-15(4-7-17)18-12-24-13-21(25-18)26-22(28)23(9-10-23)16-5-8-19-20(11-16)30-14-29-19;1-24-32(28,29)17-8-5-15(6-9-17)18-3-2-4-21(25-18)26-22(27)23(11-12-23)16-7-10-19-20(13-16)31-14-30-19;25-22(13-19-8-6-17(14-24-19)16-4-2-1-3-5-16)23(10-11-23)18-7-9-20-21(12-18)27-15-26-20;;/h1-9,16H,10-15,17-19H2;1-8,11,13H,9-10,12,14H2,(H,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,25,26,28);2-10,13,24H,11-12,14H2,1H3,(H,25,26,27);1-9,12,14H,10-11,13,15H2;2*1H
• InChIKey: MZRYMMTUPGRQMS-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 378.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.36
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159718264) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is CN(C)c1ccc(-c2cncc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.O=C(Cc1ccc(-c2ccccc2)cn1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(CN3CCOCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is MZRYMMTUPGRQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4.C24H19NO5.C23H22N4O3.C23H21N3O5S.C23H19NO3.2H2/c31-27(28(10-11-28)22-8-9-25-26(16-22)34-19-33-25)17-23-2-1-3-24(29-23)21-6-4-20(5-7-21)18-30-12-14-32-15-13-30;26-22(24(9-10-24)18-6-8-20-21(11-18)30-14-29-20)12-19-7-5-17(13-25-19)15-1-3-16(4-2-15)23(27)28;1-27(2)17-6-3-15(4-7-17)18-12-24-13-21(25-18)26-22(28)23(9-10-23)16-5-8-19-20(11-16)30-14-29-19;1-24-32(28,29)17-8-5-15(6-9-17)18-3-2-4-21(25-18)26-22(27)23(11-12-23)16-7-10-19-20(13-16)31-14-30-19;25-22(13-19-8-6-17(14-24-19)16-4-2-1-3-5-16)23(10-11-23)18-7-9-20-21(12-18)27-15-26-20;;/h1-9,16H,10-15,17-19H2;1-8,11,13H,9-10,12,14H2,(H,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,25,26,28);2-10,13,24H,11-12,14H2,1H3,(H,25,26,27);1-9,12,14H,10-11,13,15H2;2*1H.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 2073.36 g/mol, XLogP of 19.65, 29 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-phenyl-2-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(dimethylamino)phenyl]pyrazin-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159718264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).