tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate

C19H25N3O4S — CID 59684337

IUPACtert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
SMILESCc1cncc2cccc(S(=O)(=O)N3CN(C(=O)OC(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C19H25N3O4S/c1-13-9-20-10-15-7-6-8-16(17(13)15)27(24,25)22-12-21(11-14(22)2)18(23)26-19(3,4)5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeyHDHHMLOKTZLVBY-AWEZNQCLSA-N
MW391.49 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate

tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate (PubChem CID 59684337) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
PubChem CID59684337
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nametert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
SMILESCc1cncc2cccc(S(=O)(=O)N3CN(C(=O)OC(C)(C)C)C[C@@H]3C)c12
InChIInChI=1S/C19H25N3O4S/c1-13-9-20-10-15-7-6-8-16(17(13)15)27(24,25)22-12-21(11-14(22)2)18(23)26-19(3,4)5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeyHDHHMLOKTZLVBY-AWEZNQCLSA-N
XLogP3.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
CID 70272422
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118488208
2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 155519769
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 71032081
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate (CID 59684337) is tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate is Cc1cncc2cccc(S(=O)(=O)N3CN(C(=O)OC(C)(C)C)C[C@@H]3C)c12.
What is the InChIKey of tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate?
The InChIKey is HDHHMLOKTZLVBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-9-20-10-15-7-6-8-16(17(13)15)27(24,25)22-12-21(11-14(22)2)18(23)26-19(3,4)5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate?
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate is sourced from PubChem (CID 59684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).