3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane

C22H44N6O4 — CID 168971413

About 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane

3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane (PubChem CID 168971413) has the molecular formula C22H44N6O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane.

Molecular Properties

• Compound Name: 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane
• PubChem CID: 168971413
• Molecular Formula: C22H44N6O4
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.34
• IUPAC Name: 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane
• SMILES: CCC.CNCC(=O)OCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1
• InChI: InChI=1S/C19H36N6O4.C3H8/c1-22-12-18(26)28-7-2-8-29-19(27)16-10-15-9-13(3-5-14(15)11-23-16)4-6-17(20)24-25-21;1-3-2/h13-16,22-23,25H,2-12,21H2,1H3,(H2,20,24);3H2,1-2H3
• InChIKey: KLOYDZHQMGLYIL-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 153.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane?

The IUPAC name of 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane (CID 168971413) is 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane.

What is the SMILES notation for 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane?

The canonical SMILES for 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane is CCC.CNCC(=O)OCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1.

What is the InChIKey of 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane?

The InChIKey is KLOYDZHQMGLYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O4.C3H8/c1-22-12-18(26)28-7-2-8-29-19(27)16-10-15-9-13(3-5-14(15)11-23-16)4-6-17(20)24-25-21;1-3-2/h13-16,22-23,25H,2-12,21H2,1H3,(H2,20,24);3H2,1-2H3.

What are the key properties of 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane?

3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane has a molecular weight of 456.63 g/mol, XLogP of 1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane is sourced from PubChem (CID 168971413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).