(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one

C12H15N3O — CID 71036827

IUPAC(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESCc1cccc2c1C(=O)N[C@@H]1CNCCN21
InChIInChI=1S/C12H15N3O/c1-8-3-2-4-9-11(8)12(16)14-10-7-13-5-6-15(9)10/h2-4,10,13H,5-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyRGCZEETYNQZRTH-JTQLQIEISA-N
MW217.27 g/mol
LogP0.47
Rot. Bonds

About (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one

(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (PubChem CID 71036827) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.

Molecular Properties

Compound Name(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
PubChem CID71036827
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESCc1cccc2c1C(=O)N[C@@H]1CNCCN21
InChIInChI=1S/C12H15N3O/c1-8-3-2-4-9-11(8)12(16)14-10-7-13-5-6-15(9)10/h2-4,10,13H,5-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyRGCZEETYNQZRTH-JTQLQIEISA-N
XLogP0.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The IUPAC name of (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (CID 71036827) is (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.
What is the SMILES notation for (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The canonical SMILES for (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is Cc1cccc2c1C(=O)N[C@@H]1CNCCN21.
What is the InChIKey of (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The InChIKey is RGCZEETYNQZRTH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-3-2-4-9-11(8)12(16)14-10-7-13-5-6-15(9)10/h2-4,10,13H,5-7H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
(4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one has a molecular weight of 217.27 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is sourced from PubChem (CID 71036827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).