(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid

C30H32N4O6 — CID 67235196

IUPAC(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid
SMILESCCN1C(=O)c2cc3ccc(C(=O)O)cc3n2[C@H](C)[C@@H]1C.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C
InChIInChI=1S/C16H18N2O3.C14H14N2O3/c1-4-17-9(2)10(3)18-13-8-12(16(20)21)6-5-11(13)7-14(18)15(17)19;1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7/h5-10H,4H2,1-3H3,(H,20,21);3-8H,1-2H3,(H,15,17)(H,18,19)/t9-,10+;7-,8+/m00/s1
InChIKeyLKNNUVXULIDQOU-NRWRQHLOSA-N
MW544.61 g/mol
LogP4.80
Rot. Bonds3

About (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid

(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid (PubChem CID 67235196) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid
PubChem CID67235196
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid
SMILESCCN1C(=O)c2cc3ccc(C(=O)O)cc3n2[C@H](C)[C@@H]1C.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C
InChIInChI=1S/C16H18N2O3.C14H14N2O3/c1-4-17-9(2)10(3)18-13-8-12(16(20)21)6-5-11(13)7-14(18)15(17)19;1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7/h5-10H,4H2,1-3H3,(H,20,21);3-8H,1-2H3,(H,15,17)(H,18,19)/t9-,10+;7-,8+/m00/s1
InChIKeyLKNNUVXULIDQOU-NRWRQHLOSA-N
XLogP4.80
TPSA133.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid?
The IUPAC name of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid (CID 67235196) is (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid.
What is the SMILES notation for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid?
The canonical SMILES for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid is CCN1C(=O)c2cc3ccc(C(=O)O)cc3n2[C@H](C)[C@@H]1C.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C.
What is the InChIKey of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid?
The InChIKey is LKNNUVXULIDQOU-NRWRQHLOSA-N. The full InChI is InChI=1S/C16H18N2O3.C14H14N2O3/c1-4-17-9(2)10(3)18-13-8-12(16(20)21)6-5-11(13)7-14(18)15(17)19;1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7/h5-10H,4H2,1-3H3,(H,20,21);3-8H,1-2H3,(H,15,17)(H,18,19)/t9-,10+;7-,8+/m00/s1.
What are the key properties of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid?
(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid has a molecular weight of 544.61 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3S,4R)-2-ethyl-3,4-dimethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indole-7-carboxylic acid is sourced from PubChem (CID 67235196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).