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

C20H29N3O2 — CID 56857307

IUPAC(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c(C)c1
InChIInChI=1S/C20H29N3O2/c1-12(2)7-17-20(25)23-11-16(9-18(23)19(24)22-17)21-10-15-6-5-13(3)8-14(15)4/h5-6,8,12,16-18,21H,7,9-11H2,1-4H3,(H,22,24)/t16-,17+,18-/m0/s1
InChIKeyRCJWDIGQEVSHNV-KSZLIROESA-N
MW343.47 g/mol
LogP1.91
Rot. Bonds5

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

(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56857307) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56857307
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c(C)c1
InChIInChI=1S/C20H29N3O2/c1-12(2)7-17-20(25)23-11-16(9-18(23)19(24)22-17)21-10-15-6-5-13(3)8-14(15)4/h5-6,8,12,16-18,21H,7,9-11H2,1-4H3,(H,22,24)/t16-,17+,18-/m0/s1
InChIKeyRCJWDIGQEVSHNV-KSZLIROESA-N
XLogP1.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56857307) is (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)c(C)c1.
What is the InChIKey of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RCJWDIGQEVSHNV-KSZLIROESA-N. The full InChI is InChI=1S/C20H29N3O2/c1-12(2)7-17-20(25)23-11-16(9-18(23)19(24)22-17)21-10-15-6-5-13(3)8-14(15)4/h5-6,8,12,16-18,21H,7,9-11H2,1-4H3,(H,22,24)/t16-,17+,18-/m0/s1.
What are the key properties of (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 343.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56857307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).