(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C27H32N2O3 — CID 24859770

IUPAC(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(CN2C(=O)[C@]3(CC=C(C)C)CCCN3C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O3/c1-20(2)14-16-27-15-7-17-29(27)25(30)24(18-21-8-5-4-6-9-21)28(26(27)31)19-22-10-12-23(32-3)13-11-22/h4-6,8-14,24H,7,15-19H2,1-3H3/t24-,27+/m0/s1
InChIKeyWDHHFEXUDOWGQQ-RPLLCQBOSA-N
MW432.56 g/mol
LogP4.37
Rot. Bonds7

About (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 24859770) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID24859770
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(CN2C(=O)[C@]3(CC=C(C)C)CCCN3C(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O3/c1-20(2)14-16-27-15-7-17-29(27)25(30)24(18-21-8-5-4-6-9-21)28(26(27)31)19-22-10-12-23(32-3)13-11-22/h4-6,8-14,24H,7,15-19H2,1-3H3/t24-,27+/m0/s1
InChIKeyWDHHFEXUDOWGQQ-RPLLCQBOSA-N
XLogP4.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
4-[4-benzyl-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 57422389
8-benzyl-9-[(4-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-10-one
CID 23243460
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 10872588
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione
CID 118109046
2-[[(6R,8R)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione
CID 118112294

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 24859770) is (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc(CN2C(=O)[C@]3(CC=C(C)C)CCCN3C(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WDHHFEXUDOWGQQ-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-20(2)14-16-27-15-7-17-29(27)25(30)24(18-21-8-5-4-6-9-21)28(26(27)31)19-22-10-12-23(32-3)13-11-22/h4-6,8-14,24H,7,15-19H2,1-3H3/t24-,27+/m0/s1.
What are the key properties of (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 432.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 24859770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).