N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide

C53H54FN9O7S2 — CID 170401139

IUPACN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3COC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccncc8F)CC7)cc6C)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C53H54FN9O7S2/c1-35-28-39(11-13-45(35)58-71(66,67)48-9-3-6-38-7-5-17-56-50(38)48)52(64)62-24-20-60(21-25-62)32-37-30-47(70-34-37)42-16-19-57-51-43(42)8-4-10-49(51)72(68,69)59-46-14-12-40(29-36(46)2)53(65)63-26-22-61(23-27-63)33-41-15-18-55-31-44(41)54/h3-19,28-29,31,37,47,58-59H,20-27,30,32-34H2,1-2H3
InChIKeyFEIJMBPTDUXUMP-UHFFFAOYSA-N
MW1012.20 g/mol
LogP7.03
Rot. Bonds13

About N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide

N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide (PubChem CID 170401139) has the molecular formula C53H54FN9O7S2 and a molecular weight of 1012.20 g/mol. Its IUPAC name is N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide
PubChem CID170401139
Molecular FormulaC53H54FN9O7S2
Molecular Weight1012.20 g/mol
Exact Mass1011.36
IUPAC NameN-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(CC3COC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccncc8F)CC7)cc6C)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C53H54FN9O7S2/c1-35-28-39(11-13-45(35)58-71(66,67)48-9-3-6-38-7-5-17-56-50(38)48)52(64)62-24-20-60(21-25-62)32-37-30-47(70-34-37)42-16-19-57-51-43(42)8-4-10-49(51)72(68,69)59-46-14-12-40(29-36(46)2)53(65)63-26-22-61(23-27-63)33-41-15-18-55-31-44(41)54/h3-19,28-29,31,37,47,58-59H,20-27,30,32-34H2,1-2H3
InChIKeyFEIJMBPTDUXUMP-UHFFFAOYSA-N
XLogP7.03
TPSA187.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.20
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide (CID 170401139) is N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(CC3COC(c4ccnc5c(S(=O)(=O)Nc6ccc(C(=O)N7CCN(Cc8ccncc8F)CC7)cc6C)cccc45)C3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide?
The InChIKey is FEIJMBPTDUXUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54FN9O7S2/c1-35-28-39(11-13-45(35)58-71(66,67)48-9-3-6-38-7-5-17-56-50(38)48)52(64)62-24-20-60(21-25-62)32-37-30-47(70-34-37)42-16-19-57-51-43(42)8-4-10-49(51)72(68,69)59-46-14-12-40(29-36(46)2)53(65)63-26-22-61(23-27-63)33-41-15-18-55-31-44(41)54/h3-19,28-29,31,37,47,58-59H,20-27,30,32-34H2,1-2H3.
What are the key properties of N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide?
N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide has a molecular weight of 1012.20 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]-4-[4-[[4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]methyl]oxolan-2-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 170401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).