ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

C28H36N4O3 — CID 42803518

IUPACethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2Cc3ccccc3N3CCN(CCc4ccccc4)CC23)CC1
InChIInChI=1S/C28H36N4O3/c1-2-35-28(34)31-17-15-30(16-18-31)27(33)24-20-23-10-6-7-11-25(23)32-19-14-29(21-26(24)32)13-12-22-8-4-3-5-9-22/h3-11,24,26H,2,12-21H2,1H3
InChIKeyGAOVCXFEKOKNAN-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.89
Rot. Bonds5

About ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (PubChem CID 42803518) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
PubChem CID42803518
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nameethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2Cc3ccccc3N3CCN(CCc4ccccc4)CC23)CC1
InChIInChI=1S/C28H36N4O3/c1-2-35-28(34)31-17-15-30(16-18-31)27(33)24-20-23-10-6-7-11-25(23)32-19-14-29(21-26(24)32)13-12-22-8-4-3-5-9-22/h3-11,24,26H,2,12-21H2,1H3
InChIKeyGAOVCXFEKOKNAN-UHFFFAOYSA-N
XLogP2.89
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123170
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 99728369
3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6469252
[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 93119085
[(4aS,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 129364877
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
CID 42803565
ethyl 4-[(4aS,5S)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123315
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119465
(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (CID 42803518) is ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2Cc3ccccc3N3CCN(CCc4ccccc4)CC23)CC1.
What is the InChIKey of ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is GAOVCXFEKOKNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-2-35-28(34)31-17-15-30(16-18-31)27(33)24-20-23-10-6-7-11-25(23)32-19-14-29(21-26(24)32)13-12-22-8-4-3-5-9-22/h3-11,24,26H,2,12-21H2,1H3.
What are the key properties of ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42803518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).