2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate

C46H63N5O13S3 — CID 159057783

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate

2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate (PubChem CID 159057783) has the molecular formula C46H63N5O13S3 and a molecular weight of 990.23 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate
• PubChem CID: 159057783
• Molecular Formula: C46H63N5O13S3
• Molecular Weight: 990.23 g/mol
• Exact Mass: 989.36
• IUPAC Name: 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate
• SMILES: CS(=O)(=O)NCC1CCC(COS(C)(=O)=O)CC1.CS(=O)(=O)NCN1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.O=c1cc(CN2Cc3ccccc3C2)occ1O
• InChI: InChI=1S/C22H29N3O5S.C14H13NO3.C10H21NO5S2/c1-31(27,28)23-16-24-8-6-17(7-9-24)14-30-22-15-29-20(10-21(22)26)13-25-11-18-4-2-3-5-19(18)12-25;16-13-5-12(18-9-14(13)17)8-15-6-10-3-1-2-4-11(10)7-15;1-17(12,13)11-7-9-3-5-10(6-4-9)8-16-18(2,14)15/h2-5,10,15,17,23H,6-9,11-14,16H2,1H3;1-5,9,17H,6-8H2;9-11H,3-8H2,1-2H3
• InChIKey: JYBRWFWLYBIGBA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 235.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.23
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate?

The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate (CID 159057783) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate.

What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate?

The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate is CS(=O)(=O)NCC1CCC(COS(C)(=O)=O)CC1.CS(=O)(=O)NCN1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.O=c1cc(CN2Cc3ccccc3C2)occ1O.

What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate?

The InChIKey is JYBRWFWLYBIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C14H13NO3.C10H21NO5S2/c1-31(27,28)23-16-24-8-6-17(7-9-24)14-30-22-15-29-20(10-21(22)26)13-25-11-18-4-2-3-5-19(18)12-25;16-13-5-12(18-9-14(13)17)8-15-6-10-3-1-2-4-11(10)7-15;1-17(12,13)11-7-9-3-5-10(6-4-9)8-16-18(2,14)15/h2-5,10,15,17,23H,6-9,11-14,16H2,1H3;1-5,9,17H,6-8H2;9-11H,3-8H2,1-2H3.

What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate?

2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate has a molecular weight of 990.23 g/mol, XLogP of 3.93, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 159057783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).