[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

C29H32F6N4O5 — CID 89290434

IUPAC[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
SMILESCOc1ccccc1CN1CC2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N2[C@@H](CCCCN)C1=O
InChIInChI=1S/C29H32F6N4O5/c1-43-23-8-3-2-6-19(23)15-37-16-24-38(11-9-25(40)39(24)22(26(37)41)7-4-5-10-36)27(42)44-17-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h2-3,6,8,12-14,22,24H,4-5,7,9-11,15-17,36H2,1H3/t22-,24?/m0/s1
InChIKeyDZCSJKYHEUFUCQ-OWJIYDKWSA-N
MW630.59 g/mol
LogP4.77
Rot. Bonds9

About [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

[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 (PubChem CID 89290434) has the molecular formula C29H32F6N4O5 and a molecular weight of 630.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89290434
Molecular FormulaC29H32F6N4O5
Molecular Weight630.59 g/mol
Exact Mass630.23
IUPAC Name[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
SMILESCOc1ccccc1CN1CC2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N2[C@@H](CCCCN)C1=O
InChIInChI=1S/C29H32F6N4O5/c1-43-23-8-3-2-6-19(23)15-37-16-24-38(11-9-25(40)39(24)22(26(37)41)7-4-5-10-36)27(42)44-17-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h2-3,6,8,12-14,22,24H,4-5,7,9-11,15-17,36H2,1H3/t22-,24?/m0/s1
InChIKeyDZCSJKYHEUFUCQ-OWJIYDKWSA-N
XLogP4.77
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1CN1CC2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N2[C@@H](CCCCN)C1=O.
What is the InChIKey of [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?
The InChIKey is DZCSJKYHEUFUCQ-OWJIYDKWSA-N. The full InChI is InChI=1S/C29H32F6N4O5/c1-43-23-8-3-2-6-19(23)15-37-16-24-38(11-9-25(40)39(24)22(26(37)41)7-4-5-10-36)27(42)44-17-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h2-3,6,8,12-14,22,24H,4-5,7,9-11,15-17,36H2,1H3/t22-,24?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 630.59 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89290434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).