(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C24H24ClN3O3S — CID 56859964

IUPAC(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4sc5ccccc5c4Cl)CN3C2=O)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-16-8-6-14(7-9-16)10-18-24(30)28-13-15(11-19(28)23(29)27-18)26-12-21-22(25)17-4-2-3-5-20(17)32-21/h2-9,15,18-19,26H,10-13H2,1H3,(H,27,29)/t15-,18-,19-/m0/s1
InChIKeyXOLCWBXVDQTPTB-SNRMKQJTSA-N
MW469.99 g/mol
LogP3.36
Rot. Bonds6

About (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56859964) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56859964
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4sc5ccccc5c4Cl)CN3C2=O)cc1
InChIInChI=1S/C24H24ClN3O3S/c1-31-16-8-6-14(7-9-16)10-18-24(30)28-13-15(11-19(28)23(29)27-18)26-12-21-22(25)17-4-2-3-5-20(17)32-21/h2-9,15,18-19,26H,10-13H2,1H3,(H,27,29)/t15-,18-,19-/m0/s1
InChIKeyXOLCWBXVDQTPTB-SNRMKQJTSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-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)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461905
(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
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
(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
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
(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
(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
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56859964) is (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NCc4sc5ccccc5c4Cl)CN3C2=O)cc1.
What is the InChIKey of (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XOLCWBXVDQTPTB-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-31-16-8-6-14(7-9-16)10-18-24(30)28-13-15(11-19(28)23(29)27-18)26-12-21-22(25)17-4-2-3-5-20(17)32-21/h2-9,15,18-19,26H,10-13H2,1H3,(H,27,29)/t15-,18-,19-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 469.99 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).