(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C25H31N3O3 — CID 56856217

IUPAC(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)c1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)20-10-8-18(9-11-20)13-26-21-12-23-24(29)27-22(25(30)28(23)14-21)16-31-15-19-6-4-3-5-7-19/h3-11,17,21-23,26H,12-16H2,1-2H3,(H,27,29)/t21-,22-,23-/m0/s1
InChIKeyLILAGOIKUOKVBM-VABKMULXSA-N
MW421.54 g/mol
LogP2.58
Rot. Bonds8

About (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56856217) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56856217
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)c1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)20-10-8-18(9-11-20)13-26-21-12-23-24(29)27-22(25(30)28(23)14-21)16-31-15-19-6-4-3-5-7-19/h3-11,17,21-23,26H,12-16H2,1-2H3,(H,27,29)/t21-,22-,23-/m0/s1
InChIKeyLILAGOIKUOKVBM-VABKMULXSA-N
XLogP2.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126460736
N-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 56857465
1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea
CID 56860697
(3S,7S,8aS)-7-[(3-methoxyphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461083
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857464
(3S,7S,8aS)-3-(hydroxymethyl)-7-[(3-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56855022
(3S,7S,8aS)-7-[(2-methoxyphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854173

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56856217) is (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)c1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1.
What is the InChIKey of (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LILAGOIKUOKVBM-VABKMULXSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)20-10-8-18(9-11-20)13-26-21-12-23-24(29)27-22(25(30)28(23)14-21)16-31-15-19-6-4-3-5-7-19/h3-11,17,21-23,26H,12-16H2,1-2H3,(H,27,29)/t21-,22-,23-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 421.54 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).