oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate

C55H54ClFN8O11S2 — CID 170080256

IUPACoxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(F)c(Cl)c6)CC5)c(OC)c4)c4ncccc4c3)cnc12
InChIInChI=1S/C55H54ClFN8O11S2/c1-73-47-31-41(12-13-43(47)54(67)64-19-17-62(18-20-64)33-35-10-14-45(57)44(56)26-35)60-78(71,72)50-30-39(27-37-7-4-16-58-52(37)50)40-28-36-6-3-9-49(51(36)59-32-40)77(69,70)61-46-15-11-38(29-48(46)74-2)53(66)63-21-23-65(24-22-63)55(68)76-34-42-8-5-25-75-42/h3-4,6-7,9-16,26-32,42,60-61H,5,8,17-25,33-34H2,1-2H3
InChIKeyAOQSSDRXECWDLF-UHFFFAOYSA-N
MW1121.67 g/mol
LogP7.89
Rot. Bonds15

About oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate

oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate (PubChem CID 170080256) has the molecular formula C55H54ClFN8O11S2 and a molecular weight of 1121.67 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate
PubChem CID170080256
Molecular FormulaC55H54ClFN8O11S2
Molecular Weight1121.67 g/mol
Exact Mass1120.30
IUPAC Nameoxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(F)c(Cl)c6)CC5)c(OC)c4)c4ncccc4c3)cnc12
InChIInChI=1S/C55H54ClFN8O11S2/c1-73-47-31-41(12-13-43(47)54(67)64-19-17-62(18-20-64)33-35-10-14-45(57)44(56)26-35)60-78(71,72)50-30-39(27-37-7-4-16-58-52(37)50)40-28-36-6-3-9-49(51(36)59-32-40)77(69,70)61-46-15-11-38(29-48(46)74-2)53(66)63-21-23-65(24-22-63)55(68)76-34-42-8-5-25-75-42/h3-4,6-7,9-16,26-32,42,60-61H,5,8,17-25,33-34H2,1-2H3
InChIKeyAOQSSDRXECWDLF-UHFFFAOYSA-N
XLogP7.89
TPSA219.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.67
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate (CID 170080256) is oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OCC3CCCO3)CC2)ccc1NS(=O)(=O)c1cccc2cc(-c3cc(S(=O)(=O)Nc4ccc(C(=O)N5CCN(Cc6ccc(F)c(Cl)c6)CC5)c(OC)c4)c4ncccc4c3)cnc12.
What is the InChIKey of oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate?
The InChIKey is AOQSSDRXECWDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54ClFN8O11S2/c1-73-47-31-41(12-13-43(47)54(67)64-19-17-62(18-20-64)33-35-10-14-45(57)44(56)26-35)60-78(71,72)50-30-39(27-37-7-4-16-58-52(37)50)40-28-36-6-3-9-49(51(36)59-32-40)77(69,70)61-46-15-11-38(29-48(46)74-2)53(66)63-21-23-65(24-22-63)55(68)76-34-42-8-5-25-75-42/h3-4,6-7,9-16,26-32,42,60-61H,5,8,17-25,33-34H2,1-2H3.
What are the key properties of oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate?
oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate has a molecular weight of 1121.67 g/mol, XLogP of 7.89, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[4-[[3-[8-[[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]-3-methoxybenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170080256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).