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

C15H18ClN3O2 — CID 56857667

IUPAC(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2C1=O
InChIInChI=1S/C15H18ClN3O2/c1-9-15(21)19-8-11(6-13(19)14(20)18-9)17-7-10-4-2-3-5-12(10)16/h2-5,9,11,13,17H,6-8H2,1H3,(H,18,20)/t9-,11-,13-/m0/s1
InChIKeyZSHLUEGHSCOSNO-GAFUQQFSSA-N
MW307.78 g/mol
LogP0.92
Rot. Bonds3

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

(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56857667) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56857667
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2C1=O
InChIInChI=1S/C15H18ClN3O2/c1-9-15(21)19-8-11(6-13(19)14(20)18-9)17-7-10-4-2-3-5-12(10)16/h2-5,9,11,13,17H,6-8H2,1H3,(H,18,20)/t9-,11-,13-/m0/s1
InChIKeyZSHLUEGHSCOSNO-GAFUQQFSSA-N
XLogP0.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7S,8aS)-7-[(2-fluoro-5-methylphenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56860604
(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461516
(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859495
(3S,7S,8aS)-7-[[4-methoxy-3-(methoxymethyl)phenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462207
(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-(diethylaminomethyl)-4-methoxyphenyl]methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56856503
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852777
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
CID 126462056
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
1-[(2-chlorophenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874852
N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,5-dichlorobenzamide
CID 56854770

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56857667) is (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-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-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ZSHLUEGHSCOSNO-GAFUQQFSSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9-15(21)19-8-11(6-13(19)14(20)18-9)17-7-10-4-2-3-5-12(10)16/h2-5,9,11,13,17H,6-8H2,1H3,(H,18,20)/t9-,11-,13-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 307.78 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56857667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).