2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid

C37H44F3N3O3 — CID 164923506

About 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 164923506) has the molecular formula C37H44F3N3O3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
• PubChem CID: 164923506
• Molecular Formula: C37H44F3N3O3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.33
• IUPAC Name: 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
• SMILES: CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCN(CC(=O)O)CC3)CC2)cc1F
• InChI: InChI=1S/C37H44F3N3O3/c1-36(2,40)25-43-15-10-27-20-29(46-24-26-6-4-3-5-7-26)8-9-30(27)35(43)34-31(38)21-28(22-32(34)39)42-18-13-37(14-19-42)11-16-41(17-12-37)23-33(44)45/h3-9,20-22,35H,10-19,23-25H2,1-2H3,(H,44,45)
• InChIKey: JYTUFWMAAYJYDC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The IUPAC name of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid (CID 164923506) is 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The canonical SMILES for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid is CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCN(CC(=O)O)CC3)CC2)cc1F.

What is the InChIKey of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The InChIKey is JYTUFWMAAYJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N3O3/c1-36(2,40)25-43-15-10-27-20-29(46-24-26-6-4-3-5-7-26)8-9-30(27)35(43)34-31(38)21-28(22-32(34)39)42-18-13-37(14-19-42)11-16-41(17-12-37)23-33(44)45/h3-9,20-22,35H,10-19,23-25H2,1-2H3,(H,44,45).

What are the key properties of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 635.77 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 164923506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).