2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H26N2O6 — CID 46552086

About 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 46552086) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 46552086
• Molecular Formula: C25H26N2O6
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1cc(OC)c(OC)cc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C25H26N2O6/c1-30-21-13-23(32-3)22(31-2)12-18(21)14-26-24(28)19-11-16-7-4-5-8-17(16)15-27(19)25(29)20-9-6-10-33-20/h4-10,12-13,19H,11,14-15H2,1-3H3,(H,26,28)
• InChIKey: DTTHJJYVVCAOKX-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 46552086) is 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1.

What is the InChIKey of 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is DTTHJJYVVCAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-30-21-13-23(32-3)22(31-2)12-18(21)14-26-24(28)19-11-16-7-4-5-8-17(16)15-27(19)25(29)20-9-6-10-33-20/h4-10,12-13,19H,11,14-15H2,1-3H3,(H,26,28).

What are the key properties of 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 46552086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).