2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol

C36H43F4N3O3 — CID 164924161

About 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol

2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol (PubChem CID 164924161) has the molecular formula C36H43F4N3O3 and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol.

Molecular Properties

• Compound Name: 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol
• PubChem CID: 164924161
• Molecular Formula: C36H43F4N3O3
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.32
• IUPAC Name: 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol
• SMILES: CC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCCC3(CCN(CC=O)C3)C2)cc1F.CO
• InChI: InChI=1S/C35H39F4N3O2.CH4O/c1-34(38,39)22-42-14-10-26-18-28(44-21-25-6-3-2-4-7-25)8-9-29(26)33(42)32-30(36)19-27(20-31(32)37)41-13-5-11-35(24-41)12-15-40(23-35)16-17-43;1-2/h2-4,6-9,17-20,33H,5,10-16,21-24H2,1H3;2H,1H3
• InChIKey: GJHQFCSOMWRFLV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol?

The IUPAC name of 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol (CID 164924161) is 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol.

What is the SMILES notation for 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol?

The canonical SMILES for 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol is CC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCCC3(CCN(CC=O)C3)C2)cc1F.CO.

What is the InChIKey of 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol?

The InChIKey is GJHQFCSOMWRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N3O2.CH4O/c1-34(38,39)22-42-14-10-26-18-28(44-21-25-6-3-2-4-7-25)8-9-29(26)33(42)32-30(36)19-27(20-31(32)37)41-13-5-11-35(24-41)12-15-40(23-35)16-17-43;1-2/h2-4,6-9,17-20,33H,5,10-16,21-24H2,1H3;2H,1H3.

What are the key properties of 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol?

2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol has a molecular weight of 641.75 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol is sourced from PubChem (CID 164924161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).