N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide

C55H49FN10O8S2 — CID 170078511

IUPACN-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(C(O)c3ccc(NS(=O)(=O)c4cccc5ccc(-c6cc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(Cc9cc(F)ccc9O)CC8)cc7)c7ncccc7c6)nc45)cc3)CC2)cc1
InChIInChI=1S/C55H49FN10O8S2/c56-43-13-21-48(67)42(32-43)35-63-23-25-64(26-24-63)53(68)38-10-18-46(19-11-38)62-76(73,74)50-33-41(31-40-4-2-22-58-51(40)50)47-20-12-37-3-1-5-49(52(37)60-47)75(71,72)61-45-16-8-39(9-17-45)54(69)65-27-29-66(30-28-65)55(70)59-44-14-6-36(34-57)7-15-44/h1-22,31-33,54,61-62,67,69H,23-30,35H2,(H,59,70)
InChIKeyNJFNHZHVQSJEFU-UHFFFAOYSA-N
MW1061.19 g/mol
LogP7.57
Rot. Bonds13

About N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide

N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide (PubChem CID 170078511) has the molecular formula C55H49FN10O8S2 and a molecular weight of 1061.19 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide
PubChem CID170078511
Molecular FormulaC55H49FN10O8S2
Molecular Weight1061.19 g/mol
Exact Mass1060.32
IUPAC NameN-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(C(O)c3ccc(NS(=O)(=O)c4cccc5ccc(-c6cc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(Cc9cc(F)ccc9O)CC8)cc7)c7ncccc7c6)nc45)cc3)CC2)cc1
InChIInChI=1S/C55H49FN10O8S2/c56-43-13-21-48(67)42(32-43)35-63-23-25-64(26-24-63)53(68)38-10-18-46(19-11-38)62-76(73,74)50-33-41(31-40-4-2-22-58-51(40)50)47-20-12-37-3-1-5-49(52(37)60-47)75(71,72)61-45-16-8-39(9-17-45)54(69)65-27-29-66(30-28-65)55(70)59-44-14-6-36(34-57)7-15-44/h1-22,31-33,54,61-62,67,69H,23-30,35H2,(H,59,70)
InChIKeyNJFNHZHVQSJEFU-UHFFFAOYSA-N
XLogP7.57
TPSA241.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.19
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide (CID 170078511) is N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide is N#Cc1ccc(NC(=O)N2CCN(C(O)c3ccc(NS(=O)(=O)c4cccc5ccc(-c6cc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(Cc9cc(F)ccc9O)CC8)cc7)c7ncccc7c6)nc45)cc3)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide?
The InChIKey is NJFNHZHVQSJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49FN10O8S2/c56-43-13-21-48(67)42(32-43)35-63-23-25-64(26-24-63)53(68)38-10-18-46(19-11-38)62-76(73,74)50-33-41(31-40-4-2-22-58-51(40)50)47-20-12-37-3-1-5-49(52(37)60-47)75(71,72)61-45-16-8-39(9-17-45)54(69)65-27-29-66(30-28-65)55(70)59-44-14-6-36(34-57)7-15-44/h1-22,31-33,54,61-62,67,69H,23-30,35H2,(H,59,70).
What are the key properties of N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide has a molecular weight of 1061.19 g/mol, XLogP of 7.57, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[[4-[[2-[8-[[4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]phenyl]-hydroxymethyl]piperazine-1-carboxamide is sourced from PubChem (CID 170078511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).