methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H30N2O4 — CID 70057574

About methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70057574) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 70057574
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: C=C(CN1Cc2ccccc2CC1C(=O)OC)CN1Cc2ccccc2CC1C(=O)OC
• InChI: InChI=1S/C26H30N2O4/c1-18(14-27-16-21-10-6-4-8-19(21)12-23(27)25(29)31-2)15-28-17-22-11-7-5-9-20(22)13-24(28)26(30)32-3/h4-11,23-24H,1,12-17H2,2-3H3
• InChIKey: RKYZAPFLAPYPSA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70057574) is methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is C=C(CN1Cc2ccccc2CC1C(=O)OC)CN1Cc2ccccc2CC1C(=O)OC.

What is the InChIKey of methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is RKYZAPFLAPYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-18(14-27-16-21-10-6-4-8-19(21)12-23(27)25(29)31-2)15-28-17-22-11-7-5-9-20(22)13-24(28)26(30)32-3/h4-11,23-24H,1,12-17H2,2-3H3.

What are the key properties of methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70057574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).