[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate

C34H47N5O5 — CID 163518733

IUPAC[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate
SMILESCC(C)C[C@H]1ON(OC(=O)c2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccccc3)N2C1=O
InChIInChI=1S/C34H47N5O5/c1-25(2)22-30-33(41)38-29(16-10-11-19-35-23-26-12-6-4-7-13-26)32(40)37(28-17-20-36(3)21-18-28)24-31(38)39(43-30)44-34(42)27-14-8-5-9-15-27/h4-9,12-15,25,28-31,35H,10-11,16-24H2,1-3H3/t29-,30+,31?/m0/s1
InChIKeyDIYYLROFINXABH-RLZXXUCQSA-N
MW605.78 g/mol
LogP3.84
Rot. Bonds12

About [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate

[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate (PubChem CID 163518733) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate
PubChem CID163518733
Molecular FormulaC34H47N5O5
Molecular Weight605.78 g/mol
Exact Mass605.36
IUPAC Name[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate
SMILESCC(C)C[C@H]1ON(OC(=O)c2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccccc3)N2C1=O
InChIInChI=1S/C34H47N5O5/c1-25(2)22-30-33(41)38-29(16-10-11-19-35-23-26-12-6-4-7-13-26)32(40)37(28-17-20-36(3)21-18-28)24-31(38)39(43-30)44-34(42)27-14-8-5-9-15-27/h4-9,12-15,25,28-31,35H,10-11,16-24H2,1-3H3/t29-,30+,31?/m0/s1
InChIKeyDIYYLROFINXABH-RLZXXUCQSA-N
XLogP3.84
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate?
The IUPAC name of [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate (CID 163518733) is [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate.
What is the SMILES notation for [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate?
The canonical SMILES for [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate is CC(C)C[C@H]1ON(OC(=O)c2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccccc3)N2C1=O.
What is the InChIKey of [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate?
The InChIKey is DIYYLROFINXABH-RLZXXUCQSA-N. The full InChI is InChI=1S/C34H47N5O5/c1-25(2)22-30-33(41)38-29(16-10-11-19-35-23-26-12-6-4-7-13-26)32(40)37(28-17-20-36(3)21-18-28)24-31(38)39(43-30)44-34(42)27-14-8-5-9-15-27/h4-9,12-15,25,28-31,35H,10-11,16-24H2,1-3H3/t29-,30+,31?/m0/s1.
What are the key properties of [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate?
[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate has a molecular weight of 605.78 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate is sourced from PubChem (CID 163518733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).