(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid

C16H22N2O2 — CID 66936383

IUPAC(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CCN2CCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c19-15(20)17-10-11-18-9-5-4-8-16(18,13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20)/t16-/m1/s1
InChIKeyUQVHQGYZLNAKCT-MRXNPFEDSA-N
MW274.36 g/mol
LogP2.45
Rot. Bonds2

About (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid

(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 66936383) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
PubChem CID66936383
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CCN2CCCC[C@@]2(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c19-15(20)17-10-11-18-9-5-4-8-16(18,13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20)/t16-/m1/s1
InChIKeyUQVHQGYZLNAKCT-MRXNPFEDSA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid (CID 66936383) is (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid is O=C(O)N1CCN2CCCC[C@@]2(Cc2ccccc2)C1.
What is the InChIKey of (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is UQVHQGYZLNAKCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15(20)17-10-11-18-9-5-4-8-16(18,13-17)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,20)/t16-/m1/s1.
What are the key properties of (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
(9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9a-benzyl-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66936383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).