(4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid

C27H41N3O7 — CID 154922440

About (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid

(4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid (PubChem CID 154922440) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
• PubChem CID: 154922440
• Molecular Formula: C27H41N3O7
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.29
• IUPAC Name: (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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)NCc2ccc3c(c2)CCO3)C1.O=CO.O=CO
• InChI: InChI=1S/C25H37N3O3.2CH2O2/c1-2-27-9-6-21-16-22(28-10-13-30-14-11-28)5-8-25(21,18-27)24(29)26-17-19-3-4-23-20(15-19)7-12-31-23;2*2-1-3/h3-4,15,21-22H,2,5-14,16-18H2,1H3,(H,26,29);2*1H,(H,2,3)/t21-,22+,25-;;/m1../s1
• InChIKey: DCHSBYXYEKHXLR-OTCWRJAQSA-N
• XLogP: 1.85
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid (CID 154922440) is (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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)NCc2ccc3c(c2)CCO3)C1.O=CO.O=CO.

What is the InChIKey of (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid?

The InChIKey is DCHSBYXYEKHXLR-OTCWRJAQSA-N. The full InChI is InChI=1S/C25H37N3O3.2CH2O2/c1-2-27-9-6-21-16-22(28-10-13-30-14-11-28)5-8-25(21,18-27)24(29)26-17-19-3-4-23-20(15-19)7-12-31-23;2*2-1-3/h3-4,15,21-22H,2,5-14,16-18H2,1H3,(H,26,29);2*1H,(H,2,3)/t21-,22+,25-;;/m1../s1.

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

(4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid has a molecular weight of 519.64 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid is sourced from PubChem (CID 154922440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).