(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C27H32N6O4 — CID 143145425

IUPAC(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCCCn1ncc2ccc(CN3CC4N(C(=O)CN(C)N4C(C)=O)[C@@H](Cc4ccc(O)cc4)C3=O)cc21
InChIInChI=1S/C27H32N6O4/c1-4-11-31-23-13-20(5-8-21(23)14-28-31)15-30-16-25-32(26(36)17-29(3)33(25)18(2)34)24(27(30)37)12-19-6-9-22(35)10-7-19/h5-10,13-14,24-25,35H,4,11-12,15-17H2,1-3H3/t24-,25?/m0/s1
InChIKeyOYGHJZHYZQJKTN-SKCDSABHSA-N
MW504.59 g/mol
LogP1.97
Rot. Bonds6

About (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 143145425) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID143145425
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCCCn1ncc2ccc(CN3CC4N(C(=O)CN(C)N4C(C)=O)[C@@H](Cc4ccc(O)cc4)C3=O)cc21
InChIInChI=1S/C27H32N6O4/c1-4-11-31-23-13-20(5-8-21(23)14-28-31)15-30-16-25-32(26(36)17-29(3)33(25)18(2)34)24(27(30)37)12-19-6-9-22(35)10-7-19/h5-10,13-14,24-25,35H,4,11-12,15-17H2,1-3H3/t24-,25?/m0/s1
InChIKeyOYGHJZHYZQJKTN-SKCDSABHSA-N
XLogP1.97
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]indazol-6-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887912
(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]indazol-6-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 161146173
(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477623
(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 143145096
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477617
(6S,9aS)-6-[[4-[4-[2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145430
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888165
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159176306
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate
CID 161027792
(6S)-8-[[1-[(3E,5Z)-3-aminohepta-3,5-dienyl]indazol-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955909

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 143145425) is (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CCCn1ncc2ccc(CN3CC4N(C(=O)CN(C)N4C(C)=O)[C@@H](Cc4ccc(O)cc4)C3=O)cc21.
What is the InChIKey of (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is OYGHJZHYZQJKTN-SKCDSABHSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-4-11-31-23-13-20(5-8-21(23)14-28-31)15-30-16-25-32(26(36)17-29(3)33(25)18(2)34)24(27(30)37)12-19-6-9-22(35)10-7-19/h5-10,13-14,24-25,35H,4,11-12,15-17H2,1-3H3/t24-,25?/m0/s1.
What are the key properties of (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 504.59 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-propylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 143145425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).