(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C25H26N4O2S — CID 126460276

IUPAC(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2C[C@@H](NCc3ccc4ncccc4c3)C[C@@H]12
InChIInChI=1S/C25H26N4O2S/c30-24-23-12-20(27-13-18-8-9-21-19(11-18)7-4-10-26-21)14-29(23)25(31)22(28-24)16-32-15-17-5-2-1-3-6-17/h1-11,20,22-23,27H,12-16H2,(H,28,30)/t20-,22-,23-/m0/s1
InChIKeyHTXZQVJGUDKYRL-PMVMPFDFSA-N
MW446.58 g/mol
LogP2.73
Rot. Bonds7

About (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126460276) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126460276
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2C[C@@H](NCc3ccc4ncccc4c3)C[C@@H]12
InChIInChI=1S/C25H26N4O2S/c30-24-23-12-20(27-13-18-8-9-21-19(11-18)7-4-10-26-21)14-29(23)25(31)22(28-24)16-32-15-17-5-2-1-3-6-17/h1-11,20,22-23,27H,12-16H2,(H,28,30)/t20-,22-,23-/m0/s1
InChIKeyHTXZQVJGUDKYRL-PMVMPFDFSA-N
XLogP2.73
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(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-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(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
N-(quinolin-6-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 104694189
N-(quinolin-6-ylmethyl)thian-4-amine
CID 115615624
(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-[(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)-3-(phenylmethoxymethyl)-7-[(4-propan-2-ylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56856217
(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
(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-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461496
(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

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126460276) is (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](CSCc2ccccc2)C(=O)N2C[C@@H](NCc3ccc4ncccc4c3)C[C@@H]12.
What is the InChIKey of (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is HTXZQVJGUDKYRL-PMVMPFDFSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-24-23-12-20(27-13-18-8-9-21-19(11-18)7-4-10-26-21)14-29(23)25(31)22(28-24)16-32-15-17-5-2-1-3-6-17/h1-11,20,22-23,27H,12-16H2,(H,28,30)/t20-,22-,23-/m0/s1.
What are the key properties of (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 446.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-3-(benzylsulfanylmethyl)-7-(quinolin-6-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126460276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).