N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide

C25H33N3O4S — CID 67127509

IUPACN-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(CCCCNS(C)(=O)=O)cc12
InChIInChI=1S/C25H33N3O4S/c1-16-10-11-18(24(29)28-16)19-14-21(25(2,3)4)23(32-5)20-13-17(15-26-22(19)20)9-7-8-12-27-33(6,30)31/h10-11,13-15,27H,7-9,12H2,1-6H3,(H,28,29)
InChIKeyPPENWIJYSAHVNE-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.08
Rot. Bonds8

About N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide

N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide (PubChem CID 67127509) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide
PubChem CID67127509
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(CCCCNS(C)(=O)=O)cc12
InChIInChI=1S/C25H33N3O4S/c1-16-10-11-18(24(29)28-16)19-14-21(25(2,3)4)23(32-5)20-13-17(15-26-22(19)20)9-7-8-12-27-33(6,30)31/h10-11,13-15,27H,7-9,12H2,1-6H3,(H,28,29)
InChIKeyPPENWIJYSAHVNE-UHFFFAOYSA-N
XLogP4.08
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
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-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide?
The IUPAC name of N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide (CID 67127509) is N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide is COc1c(C(C)(C)C)cc(-c2ccc(C)[nH]c2=O)c2ncc(CCCCNS(C)(=O)=O)cc12.
What is the InChIKey of N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide?
The InChIKey is PPENWIJYSAHVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-16-10-11-18(24(29)28-16)19-14-21(25(2,3)4)23(32-5)20-13-17(15-26-22(19)20)9-7-8-12-27-33(6,30)31/h10-11,13-15,27H,7-9,12H2,1-6H3,(H,28,29).
What are the key properties of N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide?
N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]butyl]methanesulfonamide is sourced from PubChem (CID 67127509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).