(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid

C25H44N6O6 — CID 154921632

About (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid

(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid (PubChem CID 154921632) has the molecular formula C25H44N6O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid.

Molecular Properties

• Compound Name: (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
• PubChem CID: 154921632
• Molecular Formula: C25H44N6O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.33
• IUPAC Name: (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
• SMILES: CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCn2nc(C)nc2C)C1.O=CO.O=CO
• InChI: InChI=1S/C23H40N6O2.2CH2O2/c1-4-27-11-7-20-16-21(28-12-14-31-15-13-28)6-8-23(20,17-27)22(30)24-9-5-10-29-19(3)25-18(2)26-29;2*2-1-3/h20-21H,4-17H2,1-3H3,(H,24,30);2*1H,(H,2,3)/t20-,21+,23-;;/m1../s1
• InChIKey: CJMZXZPTIIQQBI-QMIOCMNCSA-N
• XLogP: 1.02
• TPSA: 150.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid?

The IUPAC name of (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid (CID 154921632) is (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid.

What is the SMILES notation for (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid?

The canonical SMILES for (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid is CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCn2nc(C)nc2C)C1.O=CO.O=CO.

What is the InChIKey of (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid?

The InChIKey is CJMZXZPTIIQQBI-QMIOCMNCSA-N. The full InChI is InChI=1S/C23H40N6O2.2CH2O2/c1-4-27-11-7-20-16-21(28-12-14-31-15-13-28)6-8-23(20,17-27)22(30)24-9-5-10-29-19(3)25-18(2)26-29;2*2-1-3/h20-21H,4-17H2,1-3H3,(H,24,30);2*1H,(H,2,3)/t20-,21+,23-;;/m1../s1.

What are the key properties of (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid?

(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid has a molecular weight of 524.66 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid is sourced from PubChem (CID 154921632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).