N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

C25H32N4O5S — CID 58536716

IUPACN-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(N2C=CC(=O)CC2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12
InChIInChI=1S/C25H32N4O5S/c1-25(2,3)20-12-21(29-9-7-18(30)11-22(29)31)23-19(24(20)34-4)10-17(14-26-23)28-8-6-16(15-28)13-27-35(5,32)33/h7,9-10,12,14,16,27H,6,8,11,13,15H2,1-5H3/t16-/m1/s1
InChIKeyKYLSCZQMPOKNOT-MRXNPFEDSA-N
MW500.62 g/mol
LogP2.74
Rot. Bonds6

About N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 58536716) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID58536716
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC NameN-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(N2C=CC(=O)CC2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12
InChIInChI=1S/C25H32N4O5S/c1-25(2,3)20-12-21(29-9-7-18(30)11-22(29)31)23-19(24(20)34-4)10-17(14-26-23)28-8-6-16(15-28)13-27-35(5,32)33/h7,9-10,12,14,16,27H,6,8,11,13,15H2,1-5H3/t16-/m1/s1
InChIKeyKYLSCZQMPOKNOT-MRXNPFEDSA-N
XLogP2.74
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
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-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide
CID 58195049
N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 67412908
1,1,1-trifluoro-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 45191688
N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
CID 58536717
4-[3-[[[ethyl(methyl)sulfamoyl]amino]methyl]pyrrolidin-1-yl]-1-methyl-6-oxopyridazine
CID 70768852
N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 124572827
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 56804774
2-methoxy-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640333
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 58536716) is N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is COc1c(C(C)(C)C)cc(N2C=CC(=O)CC2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12.
What is the InChIKey of N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is KYLSCZQMPOKNOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-25(2,3)20-12-21(29-9-7-18(30)11-22(29)31)23-19(24(20)34-4)10-17(14-26-23)28-8-6-16(15-28)13-27-35(5,32)33/h7,9-10,12,14,16,27H,6,8,11,13,15H2,1-5H3/t16-/m1/s1.
What are the key properties of N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58536716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).