(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C26H26ClNO2 — CID 1353848

About (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 1353848) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 1353848
• Molecular Formula: C26H26ClNO2
• Molecular Weight: 419.95 g/mol
• Exact Mass: 419.17
• IUPAC Name: (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1Cc3ccccc3C1)CC2
• InChI: InChI=1S/C26H26ClNO2/c1-29-24-15-19-10-11-28(22-13-17-6-3-4-7-18(17)14-22)26(23(19)16-25(24)30-2)20-8-5-9-21(27)12-20/h3-9,12,15-16,22,26H,10-11,13-14H2,1-2H3/t26-/m1/s1
• InChIKey: MKKZGJWWJZHSSK-AREMUKBSSA-N
• XLogP: 5.47
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 1353848) is (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1Cc3ccccc3C1)CC2.

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

The InChIKey is MKKZGJWWJZHSSK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-29-24-15-19-10-11-28(22-13-17-6-3-4-7-18(17)14-22)26(23(19)16-25(24)30-2)20-8-5-9-21(27)12-20/h3-9,12,15-16,22,26H,10-11,13-14H2,1-2H3/t26-/m1/s1.

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

(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 419.95 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1353848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).