acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate

C162H225Cl2N29O36S7 — CID 159662982

IUPACacetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate
SMILESC.C.C.C.C.CC(=O)Cl.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.CC(=O)c1cnc(Cl)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C
InChIInChI=1S/C24H29N5O5S.2C22H27N5O4S.C22H31N3O6S.C21H29N3O6S.C20H29N3O5S.C17H23N3O4S.C7H7ClN2O.C2H3ClO.5CH4/c1-13(2)22-23-27-19-9-17(12-34-16(5)31)21(35(6,32)33)10-20(19)28(23)7-8-29(22)24-25-11-18(15(4)30)14(3)26-24;2*1-12(2)20-21-25-17-8-15(11-28)19(32(5,30)31)9-18(17)26(21)6-7-27(20)22-23-10-16(14(4)29)13(3)24-22;1-13(2)19-20-23-16-10-15(12-30-14(3)26)18(32(7,28)29)11-17(16)24(20)8-9-25(19)21(27)31-22(4,5)6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5;1-12(2)17-18-21-14-9-13(11-24)16(29(6,26)27)10-15(14)22(18)7-8-23(17)19(25)28-20(3,4)5;1-10(2)16-17-19-13-7-12(9-24-11(3)21)15(25(4,22)23)8-14(13)20(17)6-5-18-16;1-4-6(5(2)11)3-9-7(8)10-4;1-2(3)4;;;;;/h9-11,13,22H,7-8,12H2,1-6H3;2*8-10,12,20,28H,6-7,11H2,1-5H3;10-11,13,19H,8-9,12H2,1-7H3;10-12,17H,8-9H2,1-7H3;9-10,12,17,24H,7-8,11H2,1-6H3;7-8,10,16,18H,5-6,9H2,1-4H3;3H,1-2H3;1H3;5*1H4/t22-;2*20-;19-;2*17-;16-;;;;;;;/m1101111......./s1
InChIKeyMTAWPTDRXJCGQZ-XZMZGOBRSA-N
MW3450.12 g/mol
LogP24.82
Rot. Bonds31

About acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate

acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate (PubChem CID 159662982) has the molecular formula C162H225Cl2N29O36S7 and a molecular weight of 3450.12 g/mol. Its IUPAC name is acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate.

Molecular Properties

Compound Nameacetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate
PubChem CID159662982
Molecular FormulaC162H225Cl2N29O36S7
Molecular Weight3450.12 g/mol
Exact Mass3446.41
IUPAC Nameacetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate
SMILESC.C.C.C.C.CC(=O)Cl.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.CC(=O)c1cnc(Cl)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C
InChIInChI=1S/C24H29N5O5S.2C22H27N5O4S.C22H31N3O6S.C21H29N3O6S.C20H29N3O5S.C17H23N3O4S.C7H7ClN2O.C2H3ClO.5CH4/c1-13(2)22-23-27-19-9-17(12-34-16(5)31)21(35(6,32)33)10-20(19)28(23)7-8-29(22)24-25-11-18(15(4)30)14(3)26-24;2*1-12(2)20-21-25-17-8-15(11-28)19(32(5,30)31)9-18(17)26(21)6-7-27(20)22-23-10-16(14(4)29)13(3)24-22;1-13(2)19-20-23-16-10-15(12-30-14(3)26)18(32(7,28)29)11-17(16)24(20)8-9-25(19)21(27)31-22(4,5)6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5;1-12(2)17-18-21-14-9-13(11-24)16(29(6,26)27)10-15(14)22(18)7-8-23(17)19(25)28-20(3,4)5;1-10(2)16-17-19-13-7-12(9-24-11(3)21)15(25(4,22)23)8-14(13)20(17)6-5-18-16;1-4-6(5(2)11)3-9-7(8)10-4;1-2(3)4;;;;;/h9-11,13,22H,7-8,12H2,1-6H3;2*8-10,12,20,28H,6-7,11H2,1-5H3;10-11,13,19H,8-9,12H2,1-7H3;10-12,17H,8-9H2,1-7H3;9-10,12,17,24H,7-8,11H2,1-6H3;7-8,10,16,18H,5-6,9H2,1-4H3;3H,1-2H3;1H3;5*1H4/t22-;2*20-;19-;2*17-;16-;;;;;;;/m1101111......./s1
InChIKeyMTAWPTDRXJCGQZ-XZMZGOBRSA-N
XLogP24.82
TPSA828.45 Ų
H-Bond Donors4
H-Bond Acceptors62
Rotatable Bonds31
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003450.12
LogP ≤ 524.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate?
The IUPAC name of acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate (CID 159662982) is acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate.
What is the SMILES notation for acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate?
The canonical SMILES for acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate is C.C.C.C.C.CC(=O)Cl.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)[C@@H]3C(C)C.CC(=O)OCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.CC(=O)c1cnc(Cl)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)[C@@H]3C(C)C.
What is the InChIKey of acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate?
The InChIKey is MTAWPTDRXJCGQZ-XZMZGOBRSA-N. The full InChI is InChI=1S/C24H29N5O5S.2C22H27N5O4S.C22H31N3O6S.C21H29N3O6S.C20H29N3O5S.C17H23N3O4S.C7H7ClN2O.C2H3ClO.5CH4/c1-13(2)22-23-27-19-9-17(12-34-16(5)31)21(35(6,32)33)10-20(19)28(23)7-8-29(22)24-25-11-18(15(4)30)14(3)26-24;2*1-12(2)20-21-25-17-8-15(11-28)19(32(5,30)31)9-18(17)26(21)6-7-27(20)22-23-10-16(14(4)29)13(3)24-22;1-13(2)19-20-23-16-10-15(12-30-14(3)26)18(32(7,28)29)11-17(16)24(20)8-9-25(19)21(27)31-22(4,5)6;1-12(2)17-18-22-14-10-13(19(25)29-6)16(31(7,27)28)11-15(14)23(18)8-9-24(17)20(26)30-21(3,4)5;1-12(2)17-18-21-14-9-13(11-24)16(29(6,26)27)10-15(14)22(18)7-8-23(17)19(25)28-20(3,4)5;1-10(2)16-17-19-13-7-12(9-24-11(3)21)15(25(4,22)23)8-14(13)20(17)6-5-18-16;1-4-6(5(2)11)3-9-7(8)10-4;1-2(3)4;;;;;/h9-11,13,22H,7-8,12H2,1-6H3;2*8-10,12,20,28H,6-7,11H2,1-5H3;10-11,13,19H,8-9,12H2,1-7H3;10-12,17H,8-9H2,1-7H3;9-10,12,17,24H,7-8,11H2,1-6H3;7-8,10,16,18H,5-6,9H2,1-4H3;3H,1-2H3;1H3;5*1H4/t22-;2*20-;19-;2*17-;16-;;;;;;;/m1101111......./s1.
What are the key properties of acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate?
acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate has a molecular weight of 3450.12 g/mol, XLogP of 24.82, 31 rotatable bonds, 4 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;[(1R)-2-(5-acetyl-4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methyl acetate;tert-butyl (1R)-8-(acetyloxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;tert-butyl (1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate;1-(2-chloro-4-methylpyrimidin-5-yl)ethanone;1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanone;methane;[(1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methyl acetate is sourced from PubChem (CID 159662982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).