tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate

C25H29N7O5S — CID 24777272

IUPACtert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
SMILESCn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1
InChIInChI=1S/C25H29N7O5S/c1-25(2,3)37-23(33)14-32(38(35,36)22-13-29(4)16-28-22)21-9-18-8-17(10-26)6-7-20(18)31(24(21)34)12-19-11-27-15-30(19)5/h6-8,11,13,15-16,21H,9,12,14H2,1-5H3
InChIKeyOUSYXTRKAFJDGA-UHFFFAOYSA-N
MW539.62 g/mol
LogP1.52
Rot. Bonds7

About tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate

tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate (PubChem CID 24777272) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
PubChem CID24777272
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Nametert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
SMILESCn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1
InChIInChI=1S/C25H29N7O5S/c1-25(2,3)37-23(33)14-32(38(35,36)22-13-29(4)16-28-22)21-9-18-8-17(10-26)6-7-20(18)31(24(21)34)12-19-11-27-15-30(19)5/h6-8,11,13,15-16,21H,9,12,14H2,1-5H3
InChIKeyOUSYXTRKAFJDGA-UHFFFAOYSA-N
XLogP1.52
TPSA143.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate with MolForge

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Related Compounds

methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 24777017
tert-butyl 4-[[[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053638
tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053582
tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053322
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide
CID 11272656
N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide
CID 25053583
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 122622882
1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118142703
N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide
CID 123911864
3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118138114
(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
CID 139823591
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate (CID 24777272) is tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate is Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1.
What is the InChIKey of tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate?
The InChIKey is OUSYXTRKAFJDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-25(2,3)37-23(33)14-32(38(35,36)22-13-29(4)16-28-22)21-9-18-8-17(10-26)6-7-20(18)31(24(21)34)12-19-11-27-15-30(19)5/h6-8,11,13,15-16,21H,9,12,14H2,1-5H3.
What are the key properties of tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate?
tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate has a molecular weight of 539.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate is sourced from PubChem (CID 24777272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).