2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C64H82BrN7O12 — CID 159919885

IUPAC2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1=O.CC(C)CC1CN(C(=O)OC(C)(C)C)C(=O)CC1=O.CC(C)CC1CNC(=O)CC1=O.CC(C)CC1CNC(=O)c2cc(-c3cccc4cccnc34)[nH]c21.O=C(CBr)c1cccc2cccnc12
InChIInChI=1S/C20H21N3O.C14H23NO4.C11H8BrNO.C10H15NO4.C9H15NO2/c1-12(2)9-14-11-22-20(24)16-10-17(23-19(14)16)15-7-3-5-13-6-4-8-21-18(13)15;1-9(2)6-10-8-15(12(17)7-11(10)16)13(18)19-14(3,4)5;12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13;1-6(2)3-7-5-10-9(12)4-8(7)11/h3-8,10,12,14,23H,9,11H2,1-2H3,(H,22,24);9-10H,6-8H2,1-5H3;1-6H,7H2;4-6H2,1-3H3;6-7H,3-5H2,1-2H3,(H,10,12)
InChIKeyNYGLWFNRCJJDBE-UHFFFAOYSA-N
MW1221.30 g/mol
LogP11.15
Rot. Bonds9

About 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 159919885) has the molecular formula C64H82BrN7O12 and a molecular weight of 1221.30 g/mol. Its IUPAC name is 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID159919885
Molecular FormulaC64H82BrN7O12
Molecular Weight1221.30 g/mol
Exact Mass1219.52
IUPAC Name2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1=O.CC(C)CC1CN(C(=O)OC(C)(C)C)C(=O)CC1=O.CC(C)CC1CNC(=O)CC1=O.CC(C)CC1CNC(=O)c2cc(-c3cccc4cccnc34)[nH]c21.O=C(CBr)c1cccc2cccnc12
InChIInChI=1S/C20H21N3O.C14H23NO4.C11H8BrNO.C10H15NO4.C9H15NO2/c1-12(2)9-14-11-22-20(24)16-10-17(23-19(14)16)15-7-3-5-13-6-4-8-21-18(13)15;1-9(2)6-10-8-15(12(17)7-11(10)16)13(18)19-14(3,4)5;12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13;1-6(2)3-7-5-10-9(12)4-8(7)11/h3-8,10,12,14,23H,9,11H2,1-2H3,(H,22,24);9-10H,6-8H2,1-5H3;1-6H,7H2;4-6H2,1-3H3;6-7H,3-5H2,1-2H3,(H,10,12)
InChIKeyNYGLWFNRCJJDBE-UHFFFAOYSA-N
XLogP11.15
TPSA261.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.30
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

Bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 158169079
tert-butyl 4-[2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 10128911
2-(2-quinolin-3-yl-4-pyridinyl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246958
5-methyl-2-(2-quinolin-3-yl-4-pyridinyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 60117993
2-[2-[6-[3-(Quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 60118486
7-Methyl-2-(2-quinolin-3-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 60118531
7-Phenyl-2-(2-quinolin-3-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 60118626
rac-tert-butyl 7-benzyl-4-oxo-2-(quinolin-8-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5(4H)-carboxylate
CID 89783873
tert-butyl 4-[2-[5-[1-(4-benzylpiperidin-1-yl)ethenyl]-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 138530083
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-pyridin-4-ylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 140115211
1-[3-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-(1H-indol-5-yl)-2-pyridinyl]phenyl]ethanone
CID 140115486
1-[4-[4-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-6-(1H-indol-5-yl)-2-pyridinyl]phenyl]ethanone
CID 140115527

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 159919885) is 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC(C)(C)OC(=O)N1CCC(=O)CC1=O.CC(C)CC1CN(C(=O)OC(C)(C)C)C(=O)CC1=O.CC(C)CC1CNC(=O)CC1=O.CC(C)CC1CNC(=O)c2cc(-c3cccc4cccnc34)[nH]c21.O=C(CBr)c1cccc2cccnc12.
What is the InChIKey of 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NYGLWFNRCJJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C14H23NO4.C11H8BrNO.C10H15NO4.C9H15NO2/c1-12(2)9-14-11-22-20(24)16-10-17(23-19(14)16)15-7-3-5-13-6-4-8-21-18(13)15;1-9(2)6-10-8-15(12(17)7-11(10)16)13(18)19-14(3,4)5;12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9;1-10(2,3)15-9(14)11-5-4-7(12)6-8(11)13;1-6(2)3-7-5-10-9(12)4-8(7)11/h3-8,10,12,14,23H,9,11H2,1-2H3,(H,22,24);9-10H,6-8H2,1-5H3;1-6H,7H2;4-6H2,1-3H3;6-7H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 1221.30 g/mol, XLogP of 11.15, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-quinolin-8-ylethanone;tert-butyl 2,4-dioxopiperidine-1-carboxylate;tert-butyl 5-(2-methylpropyl)-2,4-dioxopiperidine-1-carboxylate;5-(2-methylpropyl)piperidine-2,4-dione;7-(2-methylpropyl)-2-quinolin-8-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 159919885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).