[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone

C27H32N2O4 — CID 139399331

About [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone

[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (PubChem CID 139399331) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
• PubChem CID: 139399331
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](CCc1c[nH]c3ccccc13)N(C(=O)C1CCOCC1)CC2
• InChI: InChI=1S/C27H32N2O4/c1-31-25-15-19-9-12-29(27(30)18-10-13-33-14-11-18)24(22(19)16-26(25)32-2)8-7-20-17-28-23-6-4-3-5-21(20)23/h3-6,15-18,24,28H,7-14H2,1-2H3/t24-/m1/s1
• InChIKey: VAHBSQQCRWPSTO-XMMPIXPASA-N
• XLogP: 4.67
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?

The IUPAC name of [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (CID 139399331) is [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is COc1cc2c(cc1OC)[C@@H](CCc1c[nH]c3ccccc13)N(C(=O)C1CCOCC1)CC2.

What is the InChIKey of [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?

The InChIKey is VAHBSQQCRWPSTO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O4/c1-31-25-15-19-9-12-29(27(30)18-10-13-33-14-11-18)24(22(19)16-26(25)32-2)8-7-20-17-28-23-6-4-3-5-21(20)23/h3-6,15-18,24,28H,7-14H2,1-2H3/t24-/m1/s1.

What are the key properties of [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?

[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone has a molecular weight of 448.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 139399331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).