N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide

C25H31N3O4S — CID 58536728

IUPACN-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncc(N3CC(CNS(C)(=O)=O)C3)cc12
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)21-11-19(18-8-6-7-9-22(18)29)23-20(24(21)32-4)10-17(13-26-23)28-14-16(15-28)12-27-33(5,30)31/h6-8,10-11,13,16,27H,9,12,14-15H2,1-5H3
InChIKeyNCDCVVUTUFFBTK-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.44
Rot. Bonds6

About N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide (PubChem CID 58536728) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide
PubChem CID58536728
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncc(N3CC(CNS(C)(=O)=O)C3)cc12
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)21-11-19(18-8-6-7-9-22(18)29)23-20(24(21)32-4)10-17(13-26-23)28-14-16(15-28)12-27-33(5,30)31/h6-8,10-11,13,16,27H,9,12,14-15H2,1-5H3
InChIKeyNCDCVVUTUFFBTK-UHFFFAOYSA-N
XLogP3.44
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 58536716
N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
CID 58536717
2-[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methyl-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]ethanesulfonamide
CID 140558006
N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
CID 58536779
N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
CID 58536684
N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 67412908
N-[[(5R)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 40839212
1,1,1-trifluoro-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 45191688
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 56804774
tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
CID 158978269
N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide
CID 58195049
N-[[3-(4-tert-butylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 110328314

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide (CID 58536728) is N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide is COc1c(C(C)(C)C)cc(C2=CC=CCC2=O)c2ncc(N3CC(CNS(C)(=O)=O)C3)cc12.
What is the InChIKey of N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide?
The InChIKey is NCDCVVUTUFFBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,3)21-11-19(18-8-6-7-9-22(18)29)23-20(24(21)32-4)10-17(13-26-23)28-14-16(15-28)12-27-33(5,30)31/h6-8,10-11,13,16,27H,9,12,14-15H2,1-5H3.
What are the key properties of N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide?
N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 469.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58536728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).