N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H27ClN2O3 — CID 60604540

About N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 60604540) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 60604540
• Molecular Formula: C22H27ClN2O3
• Molecular Weight: 402.92 g/mol
• Exact Mass: 402.17
• IUPAC Name: N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)NCC(C)(C)c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C22H27ClN2O3/c1-22(2,17-6-5-7-18(23)12-17)14-24-21(26)25-9-8-15-10-19(27-3)20(28-4)11-16(15)13-25/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,24,26)
• InChIKey: JSXFZZORTXJDKW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.92
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 60604540) is N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NCC(C)(C)c1cccc(Cl)c1)CC2.

What is the InChIKey of N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is JSXFZZORTXJDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-22(2,17-6-5-7-18(23)12-17)14-24-21(26)25-9-8-15-10-19(27-3)20(28-4)11-16(15)13-25/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,24,26).

What are the key properties of N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 402.92 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 60604540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).