N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide

C26H31N3O4S — CID 54734223

IUPACN-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2[nH]c(=O)c(CCCCN3CC=C(c4ccccc4)CC3)c(O)c2c1
InChIInChI=1S/C26H31N3O4S/c1-2-34(32,33)28-21-11-12-24-23(18-21)25(30)22(26(31)27-24)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3,(H2,27,30,31)
InChIKeyYJQMFPUPRBYKSY-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.11
Rot. Bonds9

About N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide

N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide (PubChem CID 54734223) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide
PubChem CID54734223
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2[nH]c(=O)c(CCCCN3CC=C(c4ccccc4)CC3)c(O)c2c1
InChIInChI=1S/C26H31N3O4S/c1-2-34(32,33)28-21-11-12-24-23(18-21)25(30)22(26(31)27-24)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3,(H2,27,30,31)
InChIKeyYJQMFPUPRBYKSY-UHFFFAOYSA-N
XLogP4.11
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide?
The IUPAC name of N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide (CID 54734223) is N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide?
The canonical SMILES for N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2[nH]c(=O)c(CCCCN3CC=C(c4ccccc4)CC3)c(O)c2c1.
What is the InChIKey of N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide?
The InChIKey is YJQMFPUPRBYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-2-34(32,33)28-21-11-12-24-23(18-21)25(30)22(26(31)27-24)10-6-7-15-29-16-13-20(14-17-29)19-8-4-3-5-9-19/h3-5,8-9,11-13,18,28H,2,6-7,10,14-17H2,1H3,(H2,27,30,31).
What are the key properties of N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide?
N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-2-oxo-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinolin-6-yl]ethanesulfonamide is sourced from PubChem (CID 54734223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).