ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H28N2O5 — CID 112721669

About ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 112721669) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 112721669
• Molecular Formula: C18H28N2O5
• Molecular Weight: 352.43 g/mol
• Exact Mass: 352.20
• IUPAC Name: ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCOC(=O)N1Cc2c(OC)cc(CNCCO)c(OC)c2CC1C
• InChI: InChI=1S/C18H28N2O5/c1-5-25-18(22)20-11-15-14(8-12(20)2)17(24-4)13(9-16(15)23-3)10-19-6-7-21/h9,12,19,21H,5-8,10-11H2,1-4H3
• InChIKey: ZZXWMKQAECWBOH-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.43
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 112721669) is ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1Cc2c(OC)cc(CNCCO)c(OC)c2CC1C.

What is the InChIKey of ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZZXWMKQAECWBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-5-25-18(22)20-11-15-14(8-12(20)2)17(24-4)13(9-16(15)23-3)10-19-6-7-21/h9,12,19,21H,5-8,10-11H2,1-4H3.

What are the key properties of ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 112721669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).