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

C25H32N4O4S — CID 67412658

IUPACN-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc([C@@H](NS(C)(=O)=O)C3CCNC3)cc12
InChIInChI=1S/C25H32N4O4S/c1-25(2,3)20-12-18(17-7-6-9-27-24(17)30)22-19(23(20)33-4)11-16(14-28-22)21(29-34(5,31)32)15-8-10-26-13-15/h6-7,9,11-12,14-15,21,26,29H,8,10,13H2,1-5H3,(H,27,30)/t15?,21-/m0/s1
InChIKeyMMXXFXLSUMIJLT-FXMQYSIJSA-N
MW484.62 g/mol
LogP3.10
Rot. Bonds6

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

N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide (PubChem CID 67412658) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide
PubChem CID67412658
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc([C@@H](NS(C)(=O)=O)C3CCNC3)cc12
InChIInChI=1S/C25H32N4O4S/c1-25(2,3)20-12-18(17-7-6-9-27-24(17)30)22-19(23(20)33-4)11-16(14-28-22)21(29-34(5,31)32)15-8-10-26-13-15/h6-7,9,11-12,14-15,21,26,29H,8,10,13H2,1-5H3,(H,27,30)/t15?,21-/m0/s1
InChIKeyMMXXFXLSUMIJLT-FXMQYSIJSA-N
XLogP3.10
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide?
The IUPAC name of N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide (CID 67412658) is N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide.
What is the SMILES notation for N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide?
The canonical SMILES for N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide is COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc([C@@H](NS(C)(=O)=O)C3CCNC3)cc12.
What is the InChIKey of N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide?
The InChIKey is MMXXFXLSUMIJLT-FXMQYSIJSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-25(2,3)20-12-18(17-7-6-9-27-24(17)30)22-19(23(20)33-4)11-16(14-28-22)21(29-34(5,31)32)15-8-10-26-13-15/h6-7,9,11-12,14-15,21,26,29H,8,10,13H2,1-5H3,(H,27,30)/t15?,21-/m0/s1.
What are the key properties of N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide?
N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide has a molecular weight of 484.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[6-tert-butyl-5-methoxy-8-(2-oxo-1H-pyridin-3-yl)quinolin-3-yl]-pyrrolidin-3-ylmethyl]methanesulfonamide is sourced from PubChem (CID 67412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).