ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C27H42N4O4 — CID 142885571

IUPACethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC.CCC/C=C/COC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)CC12
InChIInChI=1S/C25H36N4O4.C2H6/c1-2-3-4-10-17-33-25(32)28-16-14-23(30)29-21(13-8-9-15-26)24(31)27(19-22(28)29)18-20-11-6-5-7-12-20;1-2/h4-7,10-12,21-22H,2-3,8-9,13-19,26H2,1H3;1-2H3/b10-4+;
InChIKeyCVQVQSDUDGNWOI-FCVRUTMISA-N
MW486.66 g/mol
LogP3.91
Rot. Bonds10

About ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 142885571) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID142885571
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Nameethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC.CCC/C=C/COC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)CC12
InChIInChI=1S/C25H36N4O4.C2H6/c1-2-3-4-10-17-33-25(32)28-16-14-23(30)29-21(13-8-9-15-26)24(31)27(19-22(28)29)18-20-11-6-5-7-12-20;1-2/h4-7,10-12,21-22H,2-3,8-9,13-19,26H2,1H3;1-2H3/b10-4+;
InChIKeyCVQVQSDUDGNWOI-FCVRUTMISA-N
XLogP3.91
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

CID 118719193
CID 118719193
CID 24818900
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CID 24790663
CID 24790663
CID 56852799
CID 56852799
CID 56852903
CID 56852903
CID 56859479
CID 56859479
CID 126460557
CID 126460557
CID 110200276
CID 110200276
CID 110200282
CID 110200282
CID 36861217
CID 36861217
CID 124618372
CID 124618372
CID 10051704
CID 10051704

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-hex-2-enyl] 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 ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 142885571) is ethane;[(E)-hex-2-enyl] 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 ethane;[(E)-hex-2-enyl] 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 ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CC.CCC/C=C/COC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3ccccc3)CC12.
What is the InChIKey of ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is CVQVQSDUDGNWOI-FCVRUTMISA-N. The full InChI is InChI=1S/C25H36N4O4.C2H6/c1-2-3-4-10-17-33-25(32)28-16-14-23(30)29-21(13-8-9-15-26)24(31)27(19-22(28)29)18-20-11-6-5-7-12-20;1-2/h4-7,10-12,21-22H,2-3,8-9,13-19,26H2,1H3;1-2H3/b10-4+;.
What are the key properties of ethane;[(E)-hex-2-enyl] 6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
ethane;[(E)-hex-2-enyl] 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 486.66 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-hex-2-enyl] 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 142885571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).