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

C26H26N2O3 — CID 68802071

IUPAC3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC1CN(Cc3ccccc3Oc3ccccc3)CCN21
InChIInChI=1S/C26H26N2O3/c29-26(30)20-11-13-24-19(16-20)10-12-22-18-27(14-15-28(22)24)17-21-6-4-5-9-25(21)31-23-7-2-1-3-8-23/h1-9,11,13,16,22H,10,12,14-15,17-18H2,(H,29,30)
InChIKeyBMANDPFMIIJEBL-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.81
Rot. Bonds5

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

3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid (PubChem CID 68802071) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
PubChem CID68802071
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC1CN(Cc3ccccc3Oc3ccccc3)CCN21
InChIInChI=1S/C26H26N2O3/c29-26(30)20-11-13-24-19(16-20)10-12-22-18-27(14-15-28(22)24)17-21-6-4-5-9-25(21)31-23-7-2-1-3-8-23/h1-9,11,13,16,22H,10,12,14-15,17-18H2,(H,29,30)
InChIKeyBMANDPFMIIJEBL-UHFFFAOYSA-N
XLogP4.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid with MolForge

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Related Compounds

(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69324426
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11464115
8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67155039
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
(4aS)-3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-7-carboxylic acid
CID 69324075
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
5-chloro-N-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxamide
CID 24736877
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
CID 139703046
3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
CID 10671452
1-morpholin-4-yl-2-[4-[(2-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 17445200

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The IUPAC name of 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid (CID 68802071) is 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The canonical SMILES for 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)CCC1CN(Cc3ccccc3Oc3ccccc3)CCN21.
What is the InChIKey of 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
The InChIKey is BMANDPFMIIJEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)20-11-13-24-19(16-20)10-12-22-18-27(14-15-28(22)24)17-21-6-4-5-9-25(21)31-23-7-2-1-3-8-23/h1-9,11,13,16,22H,10,12,14-15,17-18H2,(H,29,30).
What are the key properties of 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid?
3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenoxyphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid is sourced from PubChem (CID 68802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).