N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C89H90N12O18S3 — CID 139381579

About N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 139381579) has the molecular formula C89H90N12O18S3 and a molecular weight of 1711.97 g/mol. Its IUPAC name is N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 139381579
• Molecular Formula: C89H90N12O18S3
• Molecular Weight: 1711.97 g/mol
• Exact Mass: 1710.57
• IUPAC Name: N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: COc1cc(CCOc2cc(CN3CCN(C(=O)c4ccc(NS(=O)(=O)c5cccc6cccnc56)cc4)CC3)cc(OCCOc3c(OC)ccc(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)c3OC)c2O)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC
• InChI: InChI=1S/C89H90N12O18S3/c1-113-72-33-26-67(57-97-40-46-100(47-41-97)88(105)64-22-29-69(30-23-64)94-121(109,110)77-18-6-12-61-15-9-36-91-80(61)77)84(115-3)86(72)119-52-51-118-74-54-59(56-96-38-44-99(45-39-96)87(104)63-20-27-68(28-21-63)93-120(107,108)76-17-5-11-60-14-8-35-90-79(60)76)53-73(83(74)103)117-50-34-66-55-75(114-2)85(116-4)82(102)71(66)58-98-42-48-101(49-43-98)89(106)65-24-31-70(32-25-65)95-122(111,112)78-19-7-13-62-16-10-37-92-81(62)78/h5-33,35-37,53-55,93-95,102-103H,34,38-52,56-58H2,1-4H3
• InChIKey: YVEZJDKSPMPNLQ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 352.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.97
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 139381579) is N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(CCOc2cc(CN3CCN(C(=O)c4ccc(NS(=O)(=O)c5cccc6cccnc56)cc4)CC3)cc(OCCOc3c(OC)ccc(CN4CCN(C(=O)c5ccc(NS(=O)(=O)c6cccc7cccnc67)cc5)CC4)c3OC)c2O)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC.

What is the InChIKey of N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is YVEZJDKSPMPNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H90N12O18S3/c1-113-72-33-26-67(57-97-40-46-100(47-41-97)88(105)64-22-29-69(30-23-64)94-121(109,110)77-18-6-12-61-15-9-36-91-80(61)77)84(115-3)86(72)119-52-51-118-74-54-59(56-96-38-44-99(45-39-96)87(104)63-20-27-68(28-21-63)93-120(107,108)76-17-5-11-60-14-8-35-90-79(60)76)53-73(83(74)103)117-50-34-66-55-75(114-2)85(116-4)82(102)71(66)58-98-42-48-101(49-43-98)89(106)65-24-31-70(32-25-65)95-122(111,112)78-19-7-13-62-16-10-37-92-81(62)78/h5-33,35-37,53-55,93-95,102-103H,34,38-52,56-58H2,1-4H3.

What are the key properties of N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1711.97 g/mol, XLogP of 11.13, 31 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-[2-[2-hydroxy-3-[2-[3-hydroxy-4,5-dimethoxy-2-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenyl]ethoxy]-5-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]phenoxy]ethoxy]-2,4-dimethoxyphenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 139381579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).