1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen

C83H92N6O13S2 — CID 159454847

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen (PubChem CID 159454847) has the molecular formula C83H92N6O13S2 and a molecular weight of 1445.81 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
• PubChem CID: 159454847
• Molecular Formula: C83H92N6O13S2
• Molecular Weight: 1445.81 g/mol
• Exact Mass: 1444.62
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
• SMILES: CCCN(CC1CC1)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccccc2)CCCC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H32N2O5S.C28H31N3O4S.C25H23NO4.3H2/c1-2-16-32(19-21-6-7-21)38(34,35)25-11-8-22(9-12-25)26-5-3-4-24(31-26)18-29(33)30(14-15-30)23-10-13-27-28(17-23)37-20-36-27;32-20-23-10-7-19-31(23)36(34,35)24-15-13-21(14-16-24)25-11-6-12-26(29-25)30-27(33)28(17-4-5-18-28)22-8-2-1-3-9-22;1-16-11-17(19-5-3-4-6-21(19)28-2)14-26-20(16)13-24(27)25(9-10-25)18-7-8-22-23(12-18)30-15-29-22;;;/h3-5,8-13,17,21H,2,6-7,14-16,18-20H2,1H3;1-3,6,8-9,11-16,23,32H,4-5,7,10,17-20H2,(H,29,30,33);3-8,11-12,14H,9-10,13,15H2,1-2H3;3*1H/t;23-;;;;/m.1..../s1
• InChIKey: LTVJSUWVVLOZDI-YKABAIQBSA-N
• XLogP: 14.85
• TPSA: 243.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.81
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen (CID 159454847) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen is CCCN(CC1CC1)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccccc2)CCCC1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen?

The InChIKey is LTVJSUWVVLOZDI-YKABAIQBSA-N. The full InChI is InChI=1S/C30H32N2O5S.C28H31N3O4S.C25H23NO4.3H2/c1-2-16-32(19-21-6-7-21)38(34,35)25-11-8-22(9-12-25)26-5-3-4-24(31-26)18-29(33)30(14-15-30)23-10-13-27-28(17-23)37-20-36-27;32-20-23-10-7-19-31(23)36(34,35)24-15-13-21(14-16-24)25-11-6-12-26(29-25)30-27(33)28(17-4-5-18-28)22-8-2-1-3-9-22;1-16-11-17(19-5-3-4-6-21(19)28-2)14-26-20(16)13-24(27)25(9-10-25)18-7-8-22-23(12-18)30-15-29-22;;;/h3-5,8-13,17,21H,2,6-7,14-16,18-20H2,1H3;1-3,6,8-9,11-16,23,32H,4-5,7,10,17-20H2,(H,29,30,33);3-8,11-12,14H,9-10,13,15H2,1-2H3;3*1H/t;23-;;;;/m.1..../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen has a molecular weight of 1445.81 g/mol, XLogP of 14.85, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159454847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).