tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate

C23H27N3O3 — CID 67329189

IUPACtert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
SMILESCc1ccc2c(c1)-n1cnc(/C=C3\CCCN(C(=O)OC(C)(C)C)C3=O)c1CC2
InChIInChI=1S/C23H27N3O3/c1-15-7-8-16-9-10-19-18(24-14-26(19)20(16)12-15)13-17-6-5-11-25(21(17)27)22(28)29-23(2,3)4/h7-8,12-14H,5-6,9-11H2,1-4H3/b17-13+
InChIKeyZDGNFVLVSZIKEI-GHRIWEEISA-N
MW393.49 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate

tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate (PubChem CID 67329189) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
PubChem CID67329189
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nametert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
SMILESCc1ccc2c(c1)-n1cnc(/C=C3\CCCN(C(=O)OC(C)(C)C)C3=O)c1CC2
InChIInChI=1S/C23H27N3O3/c1-15-7-8-16-9-10-19-18(24-14-26(19)20(16)12-15)13-17-6-5-11-25(21(17)27)22(28)29-23(2,3)4/h7-8,12-14H,5-6,9-11H2,1-4H3/b17-13+
InChIKeyZDGNFVLVSZIKEI-GHRIWEEISA-N
XLogP4.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
CID 140686786
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
CID 173063866
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 3-[(9-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methyl]-2-oxopiperidine-1-carboxylate
CID 123234978
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate (CID 67329189) is tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate is Cc1ccc2c(c1)-n1cnc(/C=C3\CCCN(C(=O)OC(C)(C)C)C3=O)c1CC2.
What is the InChIKey of tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate?
The InChIKey is ZDGNFVLVSZIKEI-GHRIWEEISA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-7-8-16-9-10-19-18(24-14-26(19)20(16)12-15)13-17-6-5-11-25(21(17)27)22(28)29-23(2,3)4/h7-8,12-14H,5-6,9-11H2,1-4H3/b17-13+.
What are the key properties of tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate?
tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 67329189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).