1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate

C33H37ClN4O6S — CID 171575125

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H37ClN4O6S/c1-32(2,3)44-31(42)38-17-21(16-33(38,4)30(41)43-5)36-12-6-7-19-13-20(34)14-24(28(19)36)23-10-11-35-25-15-22(45-29(23)25)18-37-26(39)8-9-27(37)40/h10-11,13-15,21H,6-9,12,16-18H2,1-5H3/t21-,33-/m1/s1
InChIKeyJWHSSHNXJQRNOJ-GSTQUKTASA-N
MW653.20 g/mol
LogP5.96
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 171575125) has the molecular formula C33H37ClN4O6S and a molecular weight of 653.20 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID171575125
Molecular FormulaC33H37ClN4O6S
Molecular Weight653.20 g/mol
Exact Mass652.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H37ClN4O6S/c1-32(2,3)44-31(42)38-17-21(16-33(38,4)30(41)43-5)36-12-6-7-19-13-20(34)14-24(28(19)36)23-10-11-35-25-15-22(45-29(23)25)18-37-26(39)8-9-27(37)40/h10-11,13-15,21H,6-9,12,16-18H2,1-5H3/t21-,33-/m1/s1
InChIKeyJWHSSHNXJQRNOJ-GSTQUKTASA-N
XLogP5.96
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.20
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-(methoxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 164871653
1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429102
1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 175805694
1-[[7-[6-chloro-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 175805706
1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429056
tert-butyl 3-[8-[2-(bromomethyl)thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]azetidine-1-carboxylate
CID 171574939
tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428973
tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate
CID 170428909
1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871518
1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429094
tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871651
1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 164871262

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate (CID 171575125) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(C)C[C@@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JWHSSHNXJQRNOJ-GSTQUKTASA-N. The full InChI is InChI=1S/C33H37ClN4O6S/c1-32(2,3)44-31(42)38-17-21(16-33(38,4)30(41)43-5)36-12-6-7-19-13-20(34)14-24(28(19)36)23-10-11-35-25-15-22(45-29(23)25)18-37-26(39)8-9-27(37)40/h10-11,13-15,21H,6-9,12,16-18H2,1-5H3/t21-,33-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 653.20 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).