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

C36H43N3O3 — CID 155463964

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

tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155463964) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155463964
• Molecular Formula: C36H43N3O3
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.33
• IUPAC Name: tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c1C#N
• InChI: InChI=1S/C36H43N3O3/c1-25-29(10-8-13-33(25)41-21-9-18-39-20-17-36(39,5)6)31-12-7-11-30(32(31)23-37)27-14-15-28-24-38(19-16-26(28)22-27)34(40)42-35(2,3)4/h7-8,10-15,22H,9,16-21,24H2,1-6H3
• InChIKey: LIBQFJVOKWTBCC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155463964) is tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(OCCCN2CCC2(C)C)cccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c1C#N.

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

The InChIKey is LIBQFJVOKWTBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O3/c1-25-29(10-8-13-33(25)41-21-9-18-39-20-17-36(39,5)6)31-12-7-11-30(32(31)23-37)27-14-15-28-24-38(19-16-26(28)22-27)34(40)42-35(2,3)4/h7-8,10-15,22H,9,16-21,24H2,1-6H3.

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

tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 565.76 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-cyano-3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155463964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).