(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid

C26H25ClN2O2 — CID 69324075

IUPAC(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid
SMILESO=C(O)c1cccc2c1CC[C@H]1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C26H25ClN2O2/c27-20-10-8-18(9-11-20)22-5-2-1-4-19(22)16-28-14-15-29-21(17-28)12-13-23-24(26(30)31)6-3-7-25(23)29/h1-11,21H,12-17H2,(H,30,31)/t21-/m0/s1
InChIKeyORNVGBXAODJFPU-NRFANRHFSA-N
MW432.95 g/mol
LogP5.34
Rot. Bonds4

About (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid

(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid (PubChem CID 69324075) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid
PubChem CID69324075
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid
SMILESO=C(O)c1cccc2c1CC[C@H]1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C26H25ClN2O2/c27-20-10-8-18(9-11-20)22-5-2-1-4-19(22)16-28-14-15-29-21(17-28)12-13-23-24(26(30)31)6-3-7-25(23)29/h1-11,21H,12-17H2,(H,30,31)/t21-/m0/s1
InChIKeyORNVGBXAODJFPU-NRFANRHFSA-N
XLogP5.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid?
The IUPAC name of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid (CID 69324075) is (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid.
What is the SMILES notation for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid?
The canonical SMILES for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid is O=C(O)c1cccc2c1CC[C@H]1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21.
What is the InChIKey of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid?
The InChIKey is ORNVGBXAODJFPU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c27-20-10-8-18(9-11-20)22-5-2-1-4-19(22)16-28-14-15-29-21(17-28)12-13-23-24(26(30)31)6-3-7-25(23)29/h1-11,21H,12-17H2,(H,30,31)/t21-/m0/s1.
What are the key properties of (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid?
(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid has a molecular weight of 432.95 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid is sourced from PubChem (CID 69324075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).