1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one

C23H29NO4 — CID 110426050

About 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one

1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one (PubChem CID 110426050) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
• PubChem CID: 110426050
• Molecular Formula: C23H29NO4
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.21
• IUPAC Name: 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
• SMILES: COc1cc2c(cc1OC)C1(CCCCC1)CN(C(=O)CCc1ccco1)C2
• InChI: InChI=1S/C23H29NO4/c1-26-20-13-17-15-24(22(25)9-8-18-7-6-12-28-18)16-23(10-4-3-5-11-23)19(17)14-21(20)27-2/h6-7,12-14H,3-5,8-11,15-16H2,1-2H3
• InChIKey: QAWIVRSKFJTBSB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 51.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one?

The IUPAC name of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one (CID 110426050) is 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one.

What is the SMILES notation for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one?

The canonical SMILES for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one is COc1cc2c(cc1OC)C1(CCCCC1)CN(C(=O)CCc1ccco1)C2.

What is the InChIKey of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one?

The InChIKey is QAWIVRSKFJTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-26-20-13-17-15-24(22(25)9-8-18-7-6-12-28-18)16-23(10-4-3-5-11-23)19(17)14-21(20)27-2/h6-7,12-14H,3-5,8-11,15-16H2,1-2H3.

What are the key properties of 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one?

1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one has a molecular weight of 383.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 110426050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).