(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C18H25N3O2 — CID 56855951

IUPAC(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)c(C)c1
InChIInChI=1S/C18H25N3O2/c1-12-5-6-15(13(2)9-12)10-20-7-8-21-16(11-20)18(23)19(4)14(3)17(21)22/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyWRSDVOKCWRCXJS-GOEBONIOSA-N
MW315.42 g/mol
LogP1.18
Rot. Bonds2

About (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56855951) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56855951
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)c(C)c1
InChIInChI=1S/C18H25N3O2/c1-12-5-6-15(13(2)9-12)10-20-7-8-21-16(11-20)18(23)19(4)14(3)17(21)22/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyWRSDVOKCWRCXJS-GOEBONIOSA-N
XLogP1.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56855951) is (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is Cc1ccc(CN2CCN3C(=O)[C@H](C)N(C)C(=O)[C@H]3C2)c(C)c1.
What is the InChIKey of (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is WRSDVOKCWRCXJS-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12-5-6-15(13(2)9-12)10-20-7-8-21-16(11-20)18(23)19(4)14(3)17(21)22/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 315.42 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56855951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).