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

C29H36ClN3O4S — CID 164871653

IUPACtert-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
SMILESCOC[C@@]1(C)C[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36ClN3O4S/c1-28(2,3)37-27(35)33-15-20(14-29(33,4)17-36-5)32-10-6-7-18-11-19(30)12-23(25(18)32)22-8-9-31-24-13-21(16-34)38-26(22)24/h8-9,11-13,20,34H,6-7,10,14-17H2,1-5H3/t20-,29+/m0/s1
InChIKeyOQVDMFIBHIMAFX-AFJIDDCJSA-N
MW558.14 g/mol
LogP6.28
Rot. Bonds5

About 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

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 (PubChem CID 164871653) has the molecular formula C29H36ClN3O4S and a molecular weight of 558.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164871653
Molecular FormulaC29H36ClN3O4S
Molecular Weight558.14 g/mol
Exact Mass557.21
IUPAC Nametert-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
SMILESCOC[C@@]1(C)C[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36ClN3O4S/c1-28(2,3)37-27(35)33-15-20(14-29(33,4)17-36-5)32-10-6-7-18-11-19(30)12-23(25(18)32)22-8-9-31-24-13-21(16-34)38-26(22)24/h8-9,11-13,20,34H,6-7,10,14-17H2,1-5H3/t20-,29+/m0/s1
InChIKeyOQVDMFIBHIMAFX-AFJIDDCJSA-N
XLogP6.28
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.14
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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
tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate
CID 164871605
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
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
(4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylic acid
CID 170428946
tert-butyl (2R,4S)-4-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 171574975
tert-butyl (3R,4R)-3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]-4-fluoropyrrolidine-1-carboxylate
CID 171575202
(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid
CID 170428859
tert-butyl 3-[8-[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enyl]thieno[3,2-b]pyridin-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871541
tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 164871891
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]1(C)C[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OQVDMFIBHIMAFX-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H36ClN3O4S/c1-28(2,3)37-27(35)33-15-20(14-29(33,4)17-36-5)32-10-6-7-18-11-19(30)12-23(25(18)32)22-8-9-31-24-13-21(16-34)38-26(22)24/h8-9,11-13,20,34H,6-7,10,14-17H2,1-5H3/t20-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 558.14 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).