N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C51H71N9O8S — CID 167437160

About N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437160) has the molecular formula C51H71N9O8S and a molecular weight of 970.25 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 167437160
• Molecular Formula: C51H71N9O8S
• Molecular Weight: 970.25 g/mol
• Exact Mass: 969.51
• IUPAC Name: N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCCCN2CCN(CC3CCN(CC4CN(c5ccc6c(c5)C(O)N(C5CCC(O)NC5O)C6O)C4)CC3)CC2)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
• InChI: InChI=1S/C51H71N9O8S/c1-51(2,38-7-12-42(13-8-38)68-34-39-17-20-52-50(53-39)55-69(3,65)66)37-5-10-41(11-6-37)67-28-4-21-56-24-26-58(27-25-56)30-35-18-22-57(23-19-35)31-36-32-59(33-36)40-9-14-43-44(29-40)49(64)60(48(43)63)45-15-16-46(61)54-47(45)62/h5-14,17,20,29,35-36,45-49,54,61-64H,4,15-16,18-19,21-28,30-34H2,1-3H3,(H,52,53,55)
• InChIKey: FPAGJMUVXNHCNF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 199.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.25
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437160) is N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCCN2CCN(CC3CCN(CC4CN(c5ccc6c(c5)C(O)N(C5CCC(O)NC5O)C6O)C4)CC3)CC2)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1.

What is the InChIKey of N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is FPAGJMUVXNHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N9O8S/c1-51(2,38-7-12-42(13-8-38)68-34-39-17-20-52-50(53-39)55-69(3,65)66)37-5-10-41(11-6-37)67-28-4-21-56-24-26-58(27-25-56)30-35-18-22-57(23-19-35)31-36-32-59(33-36)40-9-14-43-44(29-40)49(64)60(48(43)63)45-15-16-46(61)54-47(45)62/h5-14,17,20,29,35-36,45-49,54,61-64H,4,15-16,18-19,21-28,30-34H2,1-3H3,(H,52,53,55).

What are the key properties of N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 970.25 g/mol, XLogP of 3.67, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[4-[3-[4-[[1-[[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).