1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H25ClN2O3 — CID 42599977

About 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 42599977) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 42599977
• Molecular Formula: C21H25ClN2O3
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.16
• IUPAC Name: 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)NC(C)C)CC2
• InChI: InChI=1S/C21H25ClN2O3/c1-13(2)23-21(25)24-10-9-15-11-18(26-3)19(27-4)12-17(15)20(24)14-5-7-16(22)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,23,25)
• InChIKey: WZAZJEIJHYJHJH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.90
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 42599977) is 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)NC(C)C)CC2.

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

The InChIKey is WZAZJEIJHYJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-13(2)23-21(25)24-10-9-15-11-18(26-3)19(27-4)12-17(15)20(24)14-5-7-16(22)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,23,25).

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

1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 42599977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).