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

C19H36N6O4 — CID 168971425

About 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 168971425) has the molecular formula C19H36N6O4 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
• PubChem CID: 168971425
• Molecular Formula: C19H36N6O4
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.28
• IUPAC Name: 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
• SMILES: CCNC(=O)OCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1
• InChI: InChI=1S/C19H36N6O4/c1-2-22-19(27)29-9-3-8-28-18(26)16-11-15-10-13(4-6-14(15)12-23-16)5-7-17(20)24-25-21/h13-16,23,25H,2-12,21H2,1H3,(H2,20,24)(H,22,27)
• InChIKey: NYQIGEHASAZNED-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 153.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
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-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?

The IUPAC name of 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 168971425) is 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

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

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

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

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

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

3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 0.58, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 168971425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).