(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid

C15H20N2O2 — CID 129137436

IUPAC(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESCCc1ccc2c(c1)CCN1CCN(C(=O)O)C[C@@H]21
InChIInChI=1S/C15H20N2O2/c1-2-11-3-4-13-12(9-11)5-6-16-7-8-17(15(18)19)10-14(13)16/h3-4,9,14H,2,5-8,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyRGBYGBOIDHFZOH-AWEZNQCLSA-N
MW260.34 g/mol
LogP2.14
Rot. Bonds1

About (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid

(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 129137436) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID129137436
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESCCc1ccc2c(c1)CCN1CCN(C(=O)O)C[C@@H]21
InChIInChI=1S/C15H20N2O2/c1-2-11-3-4-13-12(9-11)5-6-16-7-8-17(15(18)19)10-14(13)16/h3-4,9,14H,2,5-8,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyRGBYGBOIDHFZOH-AWEZNQCLSA-N
XLogP2.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid (CID 129137436) is (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid is CCc1ccc2c(c1)CCN1CCN(C(=O)O)C[C@@H]21.
What is the InChIKey of (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is RGBYGBOIDHFZOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-11-3-4-13-12(9-11)5-6-16-7-8-17(15(18)19)10-14(13)16/h3-4,9,14H,2,5-8,10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
(11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9-ethyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 129137436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).