methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H28N2O3 — CID 142190302

About methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142190302) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 142190302
• Molecular Formula: C23H28N2O3
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.21
• IUPAC Name: methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC(=O)N1CCc2ccc(C(C)NC(O)/C=C/c3ccc(C)cc3)cc2C1
• InChI: InChI=1S/C23H28N2O3/c1-16-4-6-18(7-5-16)8-11-22(26)24-17(2)20-10-9-19-12-13-25(23(27)28-3)15-21(19)14-20/h4-11,14,17,22,24,26H,12-13,15H2,1-3H3/b11-8+
• InChIKey: BOHHQBXFTSXATK-DHZHZOJOSA-N
• XLogP: 3.80
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142190302) is methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(C(C)NC(O)/C=C/c3ccc(C)cc3)cc2C1.

What is the InChIKey of methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is BOHHQBXFTSXATK-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-4-6-18(7-5-16)8-11-22(26)24-17(2)20-10-9-19-12-13-25(23(27)28-3)15-21(19)14-20/h4-11,14,17,22,24,26H,12-13,15H2,1-3H3/b11-8+.

What are the key properties of methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[1-[[(E)-1-hydroxy-3-(4-methylphenyl)prop-2-enyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142190302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).