8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one

C59H61Br2N11O5 — CID 160975152

IUPAC8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
SMILESC#Cc1ccccn1.CC12CCCN1CC(=O)NC2.CC12CCCN1Cc1nc3cc(Br)ccc3c(=O)n1C2.CC12CCCN1Cc1nc3cc(C#Cc4ccccn4)ccc3c(=O)n1C2.Nc1cc(Br)ccc1OC=O
InChIInChI=1S/C22H20N4O.C15H16BrN3O.C8H14N2O.C7H6BrNO2.C7H5N/c1-22-10-4-12-25(22)14-20-24-19-13-16(6-8-17-5-2-3-11-23-17)7-9-18(19)21(27)26(20)15-22;1-15-5-2-6-18(15)8-13-17-12-7-10(16)3-4-11(12)14(20)19(13)9-15;1-8-3-2-4-10(8)5-7(11)9-6-8;8-5-1-2-7(11-4-10)6(9)3-5;1-2-7-5-3-4-6-8-7/h2-3,5,7,9,11,13H,4,10,12,14-15H2,1H3;3-4,7H,2,5-6,8-9H2,1H3;2-6H2,1H3,(H,9,11);1-4H,9H2;1,3-6H
InChIKeySYTMOWHQKBOFMD-UHFFFAOYSA-N
MW1164.02 g/mol
LogP7.69
Rot. Bonds2

About 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one

8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 160975152) has the molecular formula C59H61Br2N11O5 and a molecular weight of 1164.02 g/mol. Its IUPAC name is 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
PubChem CID160975152
Molecular FormulaC59H61Br2N11O5
Molecular Weight1164.02 g/mol
Exact Mass1161.32
IUPAC Name8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one
SMILESC#Cc1ccccn1.CC12CCCN1CC(=O)NC2.CC12CCCN1Cc1nc3cc(Br)ccc3c(=O)n1C2.CC12CCCN1Cc1nc3cc(C#Cc4ccccn4)ccc3c(=O)n1C2.Nc1cc(Br)ccc1OC=O
InChIInChI=1S/C22H20N4O.C15H16BrN3O.C8H14N2O.C7H6BrNO2.C7H5N/c1-22-10-4-12-25(22)14-20-24-19-13-16(6-8-17-5-2-3-11-23-17)7-9-18(19)21(27)26(20)15-22;1-15-5-2-6-18(15)8-13-17-12-7-10(16)3-4-11(12)14(20)19(13)9-15;1-8-3-2-4-10(8)5-7(11)9-6-8;8-5-1-2-7(11-4-10)6(9)3-5;1-2-7-5-3-4-6-8-7/h2-3,5,7,9,11,13H,4,10,12,14-15H2,1H3;3-4,7H,2,5-6,8-9H2,1H3;2-6H2,1H3,(H,9,11);1-4H,9H2;1,3-6H
InChIKeySYTMOWHQKBOFMD-UHFFFAOYSA-N
XLogP7.69
TPSA186.70 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.02
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one with MolForge

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Related Compounds

2-amino-4-bromobenzoic acid;6-bromo-2,2-dimethyl-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
CID 169427170
2-amino-4-bromobenzoic acid;6-bromo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);pyrrolidin-2-one;dihydrochloride
CID 159215604
(2-amino-4-bromophenyl) formate;9-bromo-3,3-dimethyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;tert-butyl N-(2-amino-2-methylpropyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;5,5-dimethylpiperazin-2-one;3,3-dimethyl-9-(2-pyridin-2-ylethynyl)-2,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;ethyl 2-[(1-amino-2-methylpropan-2-yl)amino]acetate;ethyl 2-bromoacetate;ethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]acetate;2-ethynylpyridine;2-methylpropane-1,2-diamine;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde
CID 158624750
8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249508
(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
CID 67260801
(2-amino-4-bromophenyl) formate;8-bromo-4-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-11-one;2-ethynylpyridine;9H-fluoren-9-ylmethyl 8-bromo-4-methyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-3-carboxylate;9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (4E)-4-hydroxyimino-2-methylpiperidine-1-carboxylate;9H-fluoren-9-ylmethyl 2-methyl-5-oxo-1,4-diazepane-1-carboxylate;9H-fluoren-9-ylmethyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate;9H-fluoren-9-ylmethyl 2-methyl-4-oxopiperidine-1-carboxylate;hydroxylamine;2-methylpiperidin-4-one;4-methyl-8-(2-pyridin-2-ylethynyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 172941155
6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride
CID 161121258
3-amino-5-bromopyridine-2-carboxylic acid;12-bromo-5,5-dimethyl-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;5,5-dimethyl-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one;4,4-dimethylpyrrolidin-2-one;2-ethynylpyridine;thionyl dichloride
CID 160661502
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
CID 71488669
(2-amino-4-bromophenyl) formate;9-bromo-2,3-dimethyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;9-bromo-3-methyl-1,2,3,4-tetrahydropyrazino[2,1-b]quinazolin-6-one;deuterio(fluoro)methane;dichloromethane;2,3-dimethyl-9-(2-pyridin-2-ylethynyl)-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one;ethanol;ethyl 2-(1-aminopropan-2-ylamino)acetate;ethyl 2-(2-aminopropylamino)acetate;ethyl 2-bromoacetate;2-ethynylpyridine;9H-fluoren-9-ylmethyl 9-bromo-3-methyl-6-oxo-3,4-dihydro-1H-pyrazino[2,1-b]quinazoline-2-carboxylate;bis(9H-fluoren-9-ylmethyl 2-methyl-5-oxopiperazine-1-carboxylate);9H-fluoren-9-ylmethyl 3-methyl-5-oxopiperazine-1-carboxylate;5-methylpiperazin-2-one;6-methylpiperazin-2-one;propane-1,2-diamine
CID 157213313
(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90250241

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one (CID 160975152) is 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one is C#Cc1ccccn1.CC12CCCN1CC(=O)NC2.CC12CCCN1Cc1nc3cc(Br)ccc3c(=O)n1C2.CC12CCCN1Cc1nc3cc(C#Cc4ccccn4)ccc3c(=O)n1C2.Nc1cc(Br)ccc1OC=O.
What is the InChIKey of 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is SYTMOWHQKBOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.C15H16BrN3O.C8H14N2O.C7H6BrNO2.C7H5N/c1-22-10-4-12-25(22)14-20-24-19-13-16(6-8-17-5-2-3-11-23-17)7-9-18(19)21(27)26(20)15-22;1-15-5-2-6-18(15)8-13-17-12-7-10(16)3-4-11(12)14(20)19(13)9-15;1-8-3-2-4-10(8)5-7(11)9-6-8;8-5-1-2-7(11-4-10)6(9)3-5;1-2-7-5-3-4-6-8-7/h2-3,5,7,9,11,13H,4,10,12,14-15H2,1H3;3-4,7H,2,5-6,8-9H2,1H3;2-6H2,1H3,(H,9,11);1-4H,9H2;1,3-6H.
What are the key properties of 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one?
8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 1164.02 g/mol, XLogP of 7.69, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-1,2,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-one;(2-amino-4-bromophenyl) formate;6-bromo-16-methyl-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one;2-ethynylpyridine;16-methyl-6-(2-pyridin-2-ylethynyl)-1,9,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 160975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).