1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol

C135H172N24O18S6 — CID 157305808

IUPAC1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol
SMILESCCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)C3C(C)C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1CO.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO
InChIInChI=1S/C25H34N4O3S.C24H30N4O3S.2C22H28N4O3S.2C21H26N4O3S/c1-8-17-11-18-12-21-23(15(2)3)29(24-26-14-19(16(4)27-24)25(5,6)30)10-9-28(21)20(18)13-22(17)33(7,31)32;1-7-17-10-18-11-21-23(14(2)3)28(24-25-13-19(16(5)29)15(4)26-24)9-8-27(21)20(18)12-22(17)32(6,30)31;2*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;2*1-13(2)20-19-9-15-5-6-17(29(4,27)28)10-18(15)24(19)7-8-25(20)21-22-11-16(12-26)14(3)23-21/h11-15,23,30H,8-10H2,1-7H3;10-14,23H,7-9H2,1-6H3;2*6-7,10-13,15,21,27H,8-9H2,1-5H3;2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3/t23-;;2*15?,21-;2*20-/m1.0010/s1
InChIKeyBCLKNNDMWYAEHZ-GFRXDWRUSA-N
MW2611.41 g/mol
LogP20.81
Rot. Bonds26

About 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol

1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol (PubChem CID 157305808) has the molecular formula C135H172N24O18S6 and a molecular weight of 2611.41 g/mol. Its IUPAC name is 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol
PubChem CID157305808
Molecular FormulaC135H172N24O18S6
Molecular Weight2611.41 g/mol
Exact Mass2609.16
IUPAC Name1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol
SMILESCCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)C3C(C)C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1CO.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO
InChIInChI=1S/C25H34N4O3S.C24H30N4O3S.2C22H28N4O3S.2C21H26N4O3S/c1-8-17-11-18-12-21-23(15(2)3)29(24-26-14-19(16(4)27-24)25(5,6)30)10-9-28(21)20(18)13-22(17)33(7,31)32;1-7-17-10-18-11-21-23(14(2)3)28(24-25-13-19(16(5)29)15(4)26-24)9-8-27(21)20(18)12-22(17)32(6,30)31;2*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;2*1-13(2)20-19-9-15-5-6-17(29(4,27)28)10-18(15)24(19)7-8-25(20)21-22-11-16(12-26)14(3)23-21/h11-15,23,30H,8-10H2,1-7H3;10-14,23H,7-9H2,1-6H3;2*6-7,10-13,15,21,27H,8-9H2,1-5H3;2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3/t23-;;2*15?,21-;2*20-/m1.0010/s1
InChIKeyBCLKNNDMWYAEHZ-GFRXDWRUSA-N
XLogP20.81
TPSA526.76 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002611.41
LogP ≤ 520.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidine-5-carboxylate;4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidine-5-carboxamide;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]ethanone;[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]methanol;2-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]propan-2-ol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 160526713
ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methane;methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate
CID 158892647
sodium;2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylic acid;1-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]ethanone;hydroxide
CID 159424547
[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 71737122
bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol);1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]ethanol;bis(1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);bis(1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-ol);1-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one;1-[2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]propan-1-one
CID 159320842
[(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 71735262
2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736151
2-[2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 142489062
2-[8-(hydroxymethyl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 144981422
[(1S)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol;methanol
CID 159531589
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 71722093
[2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
CID 159919460

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol?
The IUPAC name of 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol (CID 157305808) is 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol.
What is the SMILES notation for 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol?
The canonical SMILES for 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol is CCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)(C)O)c(C)n1)[C@@H]3C(C)C.CCc1cc2cc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(C)=O)c(C)n1)C3C(C)C.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(C)O.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1CO.Cc1nc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO.
What is the InChIKey of 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol?
The InChIKey is BCLKNNDMWYAEHZ-GFRXDWRUSA-N. The full InChI is InChI=1S/C25H34N4O3S.C24H30N4O3S.2C22H28N4O3S.2C21H26N4O3S/c1-8-17-11-18-12-21-23(15(2)3)29(24-26-14-19(16(4)27-24)25(5,6)30)10-9-28(21)20(18)13-22(17)33(7,31)32;1-7-17-10-18-11-21-23(14(2)3)28(24-25-13-19(16(5)29)15(4)26-24)9-8-27(21)20(18)12-22(17)32(6,30)31;2*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;2*1-13(2)20-19-9-15-5-6-17(29(4,27)28)10-18(15)24(19)7-8-25(20)21-22-11-16(12-26)14(3)23-21/h11-15,23,30H,8-10H2,1-7H3;10-14,23H,7-9H2,1-6H3;2*6-7,10-13,15,21,27H,8-9H2,1-5H3;2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3/t23-;;2*15?,21-;2*20-/m1.0010/s1.
What are the key properties of 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol?
1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol has a molecular weight of 2611.41 g/mol, XLogP of 20.81, 26 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-methylpyrimidin-5-yl]ethanone;2-[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;bis(1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanol);[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol;[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 157305808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).