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

C22H45N7O3 — CID 168971598

About 3-[[2-(methylamino)acetyl]amino]propyl 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]amino]propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane (PubChem CID 168971598) has the molecular formula C22H45N7O3 and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-[[2-(methylamino)acetyl]amino]propyl 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]amino]propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane
• PubChem CID: 168971598
• Molecular Formula: C22H45N7O3
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.36
• IUPAC Name: 3-[[2-(methylamino)acetyl]amino]propyl 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)NCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1
• InChI: InChI=1S/C19H37N7O3.C3H8/c1-22-12-18(27)23-7-2-8-29-19(28)16-10-15-9-13(3-5-14(15)11-24-16)4-6-17(20)25-26-21;1-3-2/h13-16,22,24,26H,2-12,21H2,1H3,(H2,20,25)(H,23,27);3H2,1-2H3
• InChIKey: HITFHIQPSGKZGZ-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 155.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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]amino]propyl 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]amino]propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane (CID 168971598) is 3-[[2-(methylamino)acetyl]amino]propyl 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]amino]propyl 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]amino]propyl 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)NCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1.

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

The InChIKey is HITFHIQPSGKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O3.C3H8/c1-22-12-18(27)23-7-2-8-29-19(28)16-10-15-9-13(3-5-14(15)11-24-16)4-6-17(20)25-26-21;1-3-2/h13-16,22,24,26H,2-12,21H2,1H3,(H2,20,25)(H,23,27);3H2,1-2H3.

What are the key properties of 3-[[2-(methylamino)acetyl]amino]propyl 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]amino]propyl 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 455.65 g/mol, XLogP of 0.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(methylamino)acetyl]amino]propyl 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 168971598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).