(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid

C20H22N2O2 — CID 68803609

IUPAC(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C20H22N2O2/c23-20(24)17-7-9-19-16(12-17)6-8-18-14-21(10-11-22(18)19)13-15-4-2-1-3-5-15/h1-5,7,9,12,18H,6,8,10-11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyUTILQBWZGQBCRU-GOSISDBHSA-N
MW322.41 g/mol
LogP3.02
Rot. Bonds3

About (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid

(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid (PubChem CID 68803609) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
PubChem CID68803609
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CC[C@@H]1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C20H22N2O2/c23-20(24)17-7-9-19-16(12-17)6-8-18-14-21(10-11-22(18)19)13-15-4-2-1-3-5-15/h1-5,7,9,12,18H,6,8,10-11,13-14H2,(H,23,24)/t18-/m1/s1
InChIKeyUTILQBWZGQBCRU-GOSISDBHSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The IUPAC name of (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid (CID 68803609) is (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid.
What is the SMILES notation for (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The canonical SMILES for (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)CC[C@@H]1CN(Cc3ccccc3)CCN21.
What is the InChIKey of (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The InChIKey is UTILQBWZGQBCRU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(24)17-7-9-19-16(12-17)6-8-18-14-21(10-11-22(18)19)13-15-4-2-1-3-5-15/h1-5,7,9,12,18H,6,8,10-11,13-14H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid is sourced from PubChem (CID 68803609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).