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

C33H41F3N4O5 — CID 59678960

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2C[C@H](Cc3ccccc3)C(=O)N3[C@@H]2CN(CC2CCCO2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F3N4O5/c1-22-14-24(17-26(15-22)33(34,35)36)21-45-32(43)39-18-25(16-23-8-3-2-4-9-23)30(41)40-28(11-5-6-12-37)31(42)38(20-29(39)40)19-27-10-7-13-44-27/h2-4,8-9,14-15,17,25,27-29H,5-7,10-13,16,18-21,37H2,1H3/t25-,27?,28-,29+/m0/s1
InChIKeyNXADLZNSZQICAQ-YSYQBGJJSA-N
MW630.71 g/mol
LogP4.50
Rot. Bonds10

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678960) has the molecular formula C33H41F3N4O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59678960
Molecular FormulaC33H41F3N4O5
Molecular Weight630.71 g/mol
Exact Mass630.30
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2C[C@H](Cc3ccccc3)C(=O)N3[C@@H]2CN(CC2CCCO2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C33H41F3N4O5/c1-22-14-24(17-26(15-22)33(34,35)36)21-45-32(43)39-18-25(16-23-8-3-2-4-9-23)30(41)40-28(11-5-6-12-37)31(42)38(20-29(39)40)19-27-10-7-13-44-27/h2-4,8-9,14-15,17,25,27-29H,5-7,10-13,16,18-21,37H2,1H3/t25-,27?,28-,29+/m0/s1
InChIKeyNXADLZNSZQICAQ-YSYQBGJJSA-N
XLogP4.50
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 54.50
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 (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678977
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678954
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679010
[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
[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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678970
[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
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
[3,5-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
[3,5-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-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 71121259
(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 158453367

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678960) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-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 (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1cc(COC(=O)N2C[C@H](Cc3ccccc3)C(=O)N3[C@@H]2CN(CC2CCCO2)C(=O)[C@@H]3CCCCN)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is NXADLZNSZQICAQ-YSYQBGJJSA-N. The full InChI is InChI=1S/C33H41F3N4O5/c1-22-14-24(17-26(15-22)33(34,35)36)21-45-32(43)39-18-25(16-23-8-3-2-4-9-23)30(41)40-28(11-5-6-12-37)31(42)38(20-29(39)40)19-27-10-7-13-44-27/h2-4,8-9,14-15,17,25,27-29H,5-7,10-13,16,18-21,37H2,1H3/t25-,27?,28-,29+/m0/s1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 630.71 g/mol, XLogP of 4.50, 10 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 (3S,6S,9aS)-6-(4-aminobutyl)-3-benzyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59678960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).