1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C35H44N2O3 — CID 175209732

About 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175209732) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175209732
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)O)C3C(C)(C)C)c1
• InChI: InChI=1S/C35H44N2O3/c1-24-29(12-8-13-31(24)40-21-9-18-36-20-17-35(36,5)6)27-11-7-10-25(22-27)26-14-15-30-28(23-26)16-19-37(33(38)39)32(30)34(2,3)4/h7-8,10-15,22-23,32H,9,16-21H2,1-6H3,(H,38,39)
• InChIKey: FQYQBVWXDSLXPQ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175209732) is 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)O)C3C(C)(C)C)c1.

What is the InChIKey of 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is FQYQBVWXDSLXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-24-29(12-8-13-31(24)40-21-9-18-36-20-17-35(36,5)6)27-11-7-10-25(22-27)26-14-15-30-28(23-26)16-19-37(33(38)39)32(30)34(2,3)4/h7-8,10-15,22-23,32H,9,16-21H2,1-6H3,(H,38,39).

What are the key properties of 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 540.75 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175209732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).