N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide

C29H35N3O5S — CID 67838457

IUPACN-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(OCC(O)CNCc2ccccc2CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C29H35N3O5S/c1-20-7-15-27(26-14-16-28(34)31-29(20)26)37-19-25(33)18-30-17-23-6-4-3-5-22(23)11-8-21-9-12-24(13-10-21)32-38(2,35)36/h3-7,9-10,12-13,15,25,30,32-33H,8,11,14,16-19H2,1-2H3,(H,31,34)
InChIKeyDIPDPBLSRXEGTR-UHFFFAOYSA-N
MW537.68 g/mol
LogP3.57
Rot. Bonds12

About N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 67838457) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID67838457
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(OCC(O)CNCc2ccccc2CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C29H35N3O5S/c1-20-7-15-27(26-14-16-28(34)31-29(20)26)37-19-25(33)18-30-17-23-6-4-3-5-22(23)11-8-21-9-12-24(13-10-21)32-38(2,35)36/h3-7,9-10,12-13,15,25,30,32-33H,8,11,14,16-19H2,1-2H3,(H,31,34)
InChIKeyDIPDPBLSRXEGTR-UHFFFAOYSA-N
XLogP3.57
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide (CID 67838457) is N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide is Cc1ccc(OCC(O)CNCc2ccccc2CCc2ccc(NS(C)(=O)=O)cc2)c2c1NC(=O)CC2.
What is the InChIKey of N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is DIPDPBLSRXEGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-20-7-15-27(26-14-16-28(34)31-29(20)26)37-19-25(33)18-30-17-23-6-4-3-5-22(23)11-8-21-9-12-24(13-10-21)32-38(2,35)36/h3-7,9-10,12-13,15,25,30,32-33H,8,11,14,16-19H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 537.68 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[[2-hydroxy-3-[(8-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]methyl]phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).