2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C28H36N4O4 — CID 59679122

IUPAC2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C28H36N4O4/c1-21-9-5-6-12-23(21)15-18-36-28(35)31-17-14-26(33)32-24(13-7-8-16-29)27(34)30(20-25(31)32)19-22-10-3-2-4-11-22/h2-6,9-12,24-25H,7-8,13-20,29H2,1H3/t24?,25-/m1/s1
InChIKeySZGSBDMSEYCOCN-WUBHUQEYSA-N
MW492.62 g/mol
LogP3.07
Rot. Bonds9

About 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59679122) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59679122
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C28H36N4O4/c1-21-9-5-6-12-23(21)15-18-36-28(35)31-17-14-26(33)32-24(13-7-8-16-29)27(34)30(20-25(31)32)19-22-10-3-2-4-11-22/h2-6,9-12,24-25H,7-8,13-20,29H2,1H3/t24?,25-/m1/s1
InChIKeySZGSBDMSEYCOCN-WUBHUQEYSA-N
XLogP3.07
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59679122) is 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)C[C@H]12.
What is the InChIKey of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is SZGSBDMSEYCOCN-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-21-9-5-6-12-23(21)15-18-36-28(35)31-17-14-26(33)32-24(13-7-8-16-29)27(34)30(20-25(31)32)19-22-10-3-2-4-11-22/h2-6,9-12,24-25H,7-8,13-20,29H2,1H3/t24?,25-/m1/s1.
What are the key properties of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59679122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).