(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

C62H76N12O8S3 — CID 157182088

IUPAC(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1
InChIInChI=1S/2C21H26N4O3S.C20H24N4O2S/c2*1-13(2)20-18-10-15-9-16(12-26)19(29(4,27)28)11-17(15)24(18)7-8-25(20)21-22-6-5-14(3)23-21;1-13(2)19-18-11-15-5-6-16(27(4,25)26)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20/h2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3;5-8,11-13,19H,9-10H2,1-4H3/t2*20-;19-/m100/s1
InChIKeyAORKQZMZBHBWFG-OLGFEBMVSA-N
MW1213.57 g/mol
LogP9.07
Rot. Bonds11

About (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (PubChem CID 157182088) has the molecular formula C62H76N12O8S3 and a molecular weight of 1213.57 g/mol. Its IUPAC name is (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.

Molecular Properties

Compound Name(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
PubChem CID157182088
Molecular FormulaC62H76N12O8S3
Molecular Weight1213.57 g/mol
Exact Mass1212.51
IUPAC Name(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1
InChIInChI=1S/2C21H26N4O3S.C20H24N4O2S/c2*1-13(2)20-18-10-15-9-16(12-26)19(29(4,27)28)11-17(15)24(18)7-8-25(20)21-22-6-5-14(3)23-21;1-13(2)19-18-11-15-5-6-16(27(4,25)26)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20/h2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3;5-8,11-13,19H,9-10H2,1-4H3/t2*20-;19-/m100/s1
InChIKeyAORKQZMZBHBWFG-OLGFEBMVSA-N
XLogP9.07
TPSA244.73 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.57
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol with MolForge

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Related Compounds

[(1R)-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 71722107
[(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-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736956
2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736957
2-(2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)propan-2-ol
CID 71737275
(1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indol-8-yl)methanol
CID 78158405
[7-methylsulfonyl-10-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 118607983
[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 121427011
[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 123190475
(1R)-1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 124187313
(1S)-1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 124187314
(1S)-1-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 124187316

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The IUPAC name of (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(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 157182088) is (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.
What is the SMILES notation for (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The canonical SMILES for (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is Cc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.
What is the InChIKey of (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The InChIKey is AORKQZMZBHBWFG-OLGFEBMVSA-N. The full InChI is InChI=1S/2C21H26N4O3S.C20H24N4O2S/c2*1-13(2)20-18-10-15-9-16(12-26)19(29(4,27)28)11-17(15)24(18)7-8-25(20)21-22-6-5-14(3)23-21;1-13(2)19-18-11-15-5-6-16(27(4,25)26)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20/h2*5-6,9-11,13,20,26H,7-8,12H2,1-4H3;5-8,11-13,19H,9-10H2,1-4H3/t2*20-;19-/m100/s1.
What are the key properties of (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol has a molecular weight of 1213.57 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;[(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol;[(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is sourced from PubChem (CID 157182088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).