[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C29H35F3N4O5 — CID 59679022

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCOc1ccc(CN2C[C@@H]3N(C(=O)OCc4cc(C)cc(C(F)(F)F)c4)CCC(=O)N3[C@@H](CCCCN)C2=O)cc1
InChIInChI=1S/C29H35F3N4O5/c1-19-13-21(15-22(14-19)29(30,31)32)18-41-28(39)35-12-10-26(37)36-24(5-3-4-11-33)27(38)34(17-25(35)36)16-20-6-8-23(40-2)9-7-20/h6-9,13-15,24-25H,3-5,10-12,16-18,33H2,1-2H3/t24-,25+/m0/s1
InChIKeyFBWCGLSRPHSZMR-LOSJGSFVSA-N
MW576.62 g/mol
LogP4.06
Rot. Bonds9

About [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59679022) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59679022
Molecular FormulaC29H35F3N4O5
Molecular Weight576.62 g/mol
Exact Mass576.26
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCOc1ccc(CN2C[C@@H]3N(C(=O)OCc4cc(C)cc(C(F)(F)F)c4)CCC(=O)N3[C@@H](CCCCN)C2=O)cc1
InChIInChI=1S/C29H35F3N4O5/c1-19-13-21(15-22(14-19)29(30,31)32)18-41-28(39)35-12-10-26(37)36-24(5-3-4-11-33)27(38)34(17-25(35)36)16-20-6-8-23(40-2)9-7-20/h6-9,13-15,24-25H,3-5,10-12,16-18,33H2,1-2H3/t24-,25+/m0/s1
InChIKeyFBWCGLSRPHSZMR-LOSJGSFVSA-N
XLogP4.06
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290414
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-[(4-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679077
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[3-(dimethylamino)propyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679149
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10256986
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-bromoethyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679185
[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-6-(4-aminobutyl)-8-[(2-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290434
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678965
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
CID 59679075
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methylaziridin-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679088
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290561
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(3-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290502

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59679022) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is COc1ccc(CN2C[C@@H]3N(C(=O)OCc4cc(C)cc(C(F)(F)F)c4)CCC(=O)N3[C@@H](CCCCN)C2=O)cc1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is FBWCGLSRPHSZMR-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-19-13-21(15-22(14-19)29(30,31)32)18-41-28(39)35-12-10-26(37)36-24(5-3-4-11-33)27(38)34(17-25(35)36)16-20-6-8-23(40-2)9-7-20/h6-9,13-15,24-25H,3-5,10-12,16-18,33H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 576.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59679022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).