tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H33ClN2O4 — CID 121316397

About tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121316397) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121316397
• Molecular Formula: C26H33ClN2O4
• Molecular Weight: 473.01 g/mol
• Exact Mass: 472.21
• IUPAC Name: tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(=O)Nc1ccc(C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C26H33ClN2O4/c1-25(2,3)20-11-8-17(15-21(20)27)28-23(30)22-19-10-9-18(32-7)14-16(19)12-13-29(22)24(31)33-26(4,5)6/h8-11,14-15,22H,12-13H2,1-7H3,(H,28,30)
• InChIKey: IAHIVZKFBIHJOH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121316397) is tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C(=O)Nc1ccc(C(C)(C)C)c(Cl)c1.

What is the InChIKey of tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is IAHIVZKFBIHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-25(2,3)20-11-8-17(15-21(20)27)28-23(30)22-19-10-9-18(32-7)14-16(19)12-13-29(22)24(31)33-26(4,5)6/h8-11,14-15,22H,12-13H2,1-7H3,(H,28,30).

What are the key properties of tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 473.01 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121316397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).