cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H29NO4 — CID 4244844

About cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4244844) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 4244844
• Molecular Formula: C24H29NO4
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.21
• IUPAC Name: cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)C1CC1)CC2
• InChI: InChI=1S/C24H29NO4/c1-15-9-16(2)11-19(10-15)29-14-21-20-13-23(28-4)22(27-3)12-18(20)7-8-25(21)24(26)17-5-6-17/h9-13,17,21H,5-8,14H2,1-4H3
• InChIKey: XXAJABAQZKWMGC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4244844) is cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)C1CC1)CC2.

What is the InChIKey of cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is XXAJABAQZKWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15-9-16(2)11-19(10-15)29-14-21-20-13-23(28-4)22(27-3)12-18(20)7-8-25(21)24(26)17-5-6-17/h9-13,17,21H,5-8,14H2,1-4H3.

What are the key properties of cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4244844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).