9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene

C44H59N5O6 — CID 170728501

About 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene

9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene (PubChem CID 170728501) has the molecular formula C44H59N5O6 and a molecular weight of 753.98 g/mol. Its IUPAC name is 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene.

Molecular Properties

• Compound Name: 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene
• PubChem CID: 170728501
• Molecular Formula: C44H59N5O6
• Molecular Weight: 753.98 g/mol
• Exact Mass: 753.45
• IUPAC Name: 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene
• SMILES: C=CC.CCCc1ccc(O)cc1OC.CN(Cc1cc2c(cc1C=O)OCC1CN(CC3CCN(c4ccccc4)CC3)CCN21)C1CCC(=O)NC1=O
• InChI: InChI=1S/C31H39N5O4.C10H14O2.C3H6/c1-33(27-7-8-30(38)32-31(27)39)18-23-15-28-29(16-24(23)20-37)40-21-26-19-34(13-14-36(26)28)17-22-9-11-35(12-10-22)25-5-3-2-4-6-25;1-3-4-8-5-6-9(11)7-10(8)12-2;1-3-2/h2-6,15-16,20,22,26-27H,7-14,17-19,21H2,1H3,(H,32,38,39);5-7,11H,3-4H2,1-2H3;3H,1H2,2H3
• InChIKey: SJOXISBLRRDIEL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.98
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene?

The IUPAC name of 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene (CID 170728501) is 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene.

What is the SMILES notation for 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene?

The canonical SMILES for 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene is C=CC.CCCc1ccc(O)cc1OC.CN(Cc1cc2c(cc1C=O)OCC1CN(CC3CCN(c4ccccc4)CC3)CCN21)C1CCC(=O)NC1=O.

What is the InChIKey of 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene?

The InChIKey is SJOXISBLRRDIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4.C10H14O2.C3H6/c1-33(27-7-8-30(38)32-31(27)39)18-23-15-28-29(16-24(23)20-37)40-21-26-19-34(13-14-36(26)28)17-22-9-11-35(12-10-22)25-5-3-2-4-6-25;1-3-4-8-5-6-9(11)7-10(8)12-2;1-3-2/h2-6,15-16,20,22,26-27H,7-14,17-19,21H2,1H3,(H,32,38,39);5-7,11H,3-4H2,1-2H3;3H,1H2,2H3.

What are the key properties of 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene?

9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene has a molecular weight of 753.98 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene is sourced from PubChem (CID 170728501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).