(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione

C25H37N3O4 — CID 164590156

IUPAC(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
SMILESCC(=O)N1C[C@H]2CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C25H37N3O4/c1-16(2)10-11-26-14-20-15-27(18(5)29)22(13-19-6-8-21(30)9-7-19)25(32)28(20)23(24(26)31)12-17(3)4/h6-9,16-17,20,22-23,30H,10-15H2,1-5H3/t20-,22+,23+/m1/s1
InChIKeyZANUHWRFKFJBTC-PUHATCMVSA-N
MW443.59 g/mol
LogP2.67
Rot. Bonds7

About (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione

(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione (PubChem CID 164590156) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione.

Molecular Properties

Compound Name(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
PubChem CID164590156
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
SMILESCC(=O)N1C[C@H]2CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C25H37N3O4/c1-16(2)10-11-26-14-20-15-27(18(5)29)22(13-19-6-8-21(30)9-7-19)25(32)28(20)23(24(26)31)12-17(3)4/h6-9,16-17,20,22-23,30H,10-15H2,1-5H3/t20-,22+,23+/m1/s1
InChIKeyZANUHWRFKFJBTC-PUHATCMVSA-N
XLogP2.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,9aR)-3-benzyl-2-[3-(4-hydroxyphenyl)propanoyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
CID 164590123
(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione
CID 164590141
(9aS)-8-(1,3-benzodioxol-5-ylmethyl)-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;(6S)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142955736
(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
3-[(4-hydroxyphenyl)methyl]-4-(2-hydroxypropyl)-6-methylmorpholin-2-one
CID 129239433
5-benzyl-3-[4-(4-hydroxyphenyl)butan-2-yl]-1-methylimidazolidine-2,4-dione
CID 139010350
tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate
CID 164590149
(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
(2S)-4-(3-methylbutyl)-2,7-bis(2-methylpropyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
CID 71525262
2-[7-(2-methoxyethyl)-5-(2-methylpropyl)-3,6-dioxo-1,5,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 171148610
6,18-bis[[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone
CID 22628896
3-(3-methylbutyl)-5-(2-methylpropyl)imidazolidin-4-one
CID 83238290

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione?
The IUPAC name of (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione (CID 164590156) is (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione.
What is the SMILES notation for (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione?
The canonical SMILES for (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione is CC(=O)N1C[C@H]2CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2C(=O)[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione?
The InChIKey is ZANUHWRFKFJBTC-PUHATCMVSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-16(2)10-11-26-14-20-15-27(18(5)29)22(13-19-6-8-21(30)9-7-19)25(32)28(20)23(24(26)31)12-17(3)4/h6-9,16-17,20,22-23,30H,10-15H2,1-5H3/t20-,22+,23+/m1/s1.
What are the key properties of (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione?
(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione has a molecular weight of 443.59 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione is sourced from PubChem (CID 164590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).