(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C26H33N3O4 — CID 146684072

IUPAC(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C(=O)Nc2c1ccc(O)c2CC=C(C)C
InChIInChI=1S/C26H33N3O4/c1-6-25(4,5)26(14-18-23(32)29-13-7-8-19(29)22(31)27-18)17-11-12-20(30)16(10-9-15(2)3)21(17)28-24(26)33/h6,9,11-12,18-19,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)(H,28,33)/t18-,19-,26-/m0/s1
InChIKeyLPZGWSIMFBHBHV-DGUDUIIESA-N
MW451.57 g/mol
LogP3.18
Rot. Bonds6

About (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 146684072) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID146684072
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C(=O)Nc2c1ccc(O)c2CC=C(C)C
InChIInChI=1S/C26H33N3O4/c1-6-25(4,5)26(14-18-23(32)29-13-7-8-19(29)22(31)27-18)17-11-12-20(30)16(10-9-15(2)3)21(17)28-24(26)33/h6,9,11-12,18-19,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)(H,28,33)/t18-,19-,26-/m0/s1
InChIKeyLPZGWSIMFBHBHV-DGUDUIIESA-N
XLogP3.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 146684072) is (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C(=O)Nc2c1ccc(O)c2CC=C(C)C.
What is the InChIKey of (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LPZGWSIMFBHBHV-DGUDUIIESA-N. The full InChI is InChI=1S/C26H33N3O4/c1-6-25(4,5)26(14-18-23(32)29-13-7-8-19(29)22(31)27-18)17-11-12-20(30)16(10-9-15(2)3)21(17)28-24(26)33/h6,9,11-12,18-19,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)(H,28,33)/t18-,19-,26-/m0/s1.
What are the key properties of (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 451.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 146684072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).