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
C89H109N18NaO18S4 — CID 159424547
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;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
SMILESCC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(=O)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O.[Na+].[OH-]
InChIInChI=1S/C23H28N4O4S.2C22H27N5O4S.C22H26N4O5S.Na.H2O/c1-13(2)22-20-9-16-8-17(12-28)21(32(5,30)31)10-19(16)26(20)6-7-27(22)23-24-11-18(15(4)29)14(3)25-23;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;1-12(2)20-18-8-14-7-15(11-27)19(32(4,30)31)9-17(14)25(18)5-6-26(20)22-23-10-16(21(28)29)13(3)24-22;;/h8-11,13,22,28H,6-7,12H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);7-10,12,20,27H,5-6,11H2,1-4H3,(H,28,29);;1H2/q;;;;+1;/p-1/t;2*20-;;;/m.10.../s1
InChIKeyLQELRHLLIAKNRX-LYFOFBONSA-M
MW1870.22 g/mol
LogP6.34
Rot. Bonds20
About 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
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 (PubChem CID 159424547) has the molecular formula C89H109N18NaO18S4 and a molecular weight of 1870.22 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
|---|---|
| PubChem CID | 159424547 |
| Molecular Formula | C89H109N18NaO18S4 |
| Molecular Weight | 1870.22 g/mol |
| Exact Mass | 1868.69 |
| IUPAC Name | 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 |
| SMILES | CC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(=O)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O.[Na+].[OH-] |
| InChI | InChI=1S/C23H28N4O4S.2C22H27N5O4S.C22H26N4O5S.Na.H2O/c1-13(2)22-20-9-16-8-17(12-28)21(32(5,30)31)10-19(16)26(20)6-7-27(22)23-24-11-18(15(4)29)14(3)25-23;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;1-12(2)20-18-8-14-7-15(11-27)19(32(4,30)31)9-17(14)25(18)5-6-26(20)22-23-10-16(21(28)29)13(3)24-22;;/h8-11,13,22,28H,6-7,12H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);7-10,12,20,27H,5-6,11H2,1-4H3,(H,28,29);;1H2/q;;;;+1;/p-1/t;2*20-;;;/m.10.../s1 |
| InChIKey | LQELRHLLIAKNRX-LYFOFBONSA-M |
| XLogP | 6.34 |
| TPSA | 523.83 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1870.22 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(=O)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)ncc1C(N)=O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(N)=O.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is LQELRHLLIAKNRX-LYFOFBONSA-M. The full InChI is InChI=1S/C23H28N4O4S.2C22H27N5O4S.C22H26N4O5S.Na.H2O/c1-13(2)22-20-9-16-8-17(12-28)21(32(5,30)31)10-19(16)26(20)6-7-27(22)23-24-11-18(15(4)29)14(3)25-23;2*1-12(2)20-18-8-14-7-15(11-28)19(32(4,30)31)9-17(14)26(18)5-6-27(20)22-24-10-16(21(23)29)13(3)25-22;1-12(2)20-18-8-14-7-15(11-27)19(32(4,30)31)9-17(14)25(18)5-6-26(20)22-23-10-16(21(28)29)13(3)24-22;;/h8-11,13,22,28H,6-7,12H2,1-5H3;2*7-10,12,20,28H,5-6,11H2,1-4H3,(H2,23,29);7-10,12,20,27H,5-6,11H2,1-4H3,(H,28,29);;1H2/q;;;;+1;/p-1/t;2*20-;;;/m.10.../s1.
What are the key properties of 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?
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 has a molecular weight of 1870.22 g/mol, XLogP of 6.34, 20 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159424547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159424547 — identifiers, structure, computed properties (public domain)
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