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

C16H18N2O3 — CID 67235475

IUPACethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12/h5-10H,4H2,1-3H3,(H,17,19)/t9-,10+/m0/s1
InChIKeyXQTRZOJGJWMBPQ-VHSXEESVSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds2

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

ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate (PubChem CID 67235475) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate
PubChem CID67235475
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12/h5-10H,4H2,1-3H3,(H,17,19)/t9-,10+/m0/s1
InChIKeyXQTRZOJGJWMBPQ-VHSXEESVSA-N
XLogP2.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate?
The IUPAC name of ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate (CID 67235475) is ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate is CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O.
What is the InChIKey of ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate?
The InChIKey is XQTRZOJGJWMBPQ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12/h5-10H,4H2,1-3H3,(H,17,19)/t9-,10+/m0/s1.
What are the key properties of ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate?
ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate is sourced from PubChem (CID 67235475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).