3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C29H30N2O7 — CID 20707822

About 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 20707822) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 20707822
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COc1cc(C(=O)C(=O)N2Cc3ccccc3CC2C(=O)OCCCc2cccnc2)cc(OC)c1OC
• InChI: InChI=1S/C29H30N2O7/c1-35-24-15-22(16-25(36-2)27(24)37-3)26(32)28(33)31-18-21-11-5-4-10-20(21)14-23(31)29(34)38-13-7-9-19-8-6-12-30-17-19/h4-6,8,10-12,15-17,23H,7,9,13-14,18H2,1-3H3
• InChIKey: JFGOSDKKFKZNMX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 20707822) is 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COc1cc(C(=O)C(=O)N2Cc3ccccc3CC2C(=O)OCCCc2cccnc2)cc(OC)c1OC.

What is the InChIKey of 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is JFGOSDKKFKZNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-35-24-15-22(16-25(36-2)27(24)37-3)26(32)28(33)31-18-21-11-5-4-10-20(21)14-23(31)29(34)38-13-7-9-19-8-6-12-30-17-19/h4-6,8,10-12,15-17,23H,7,9,13-14,18H2,1-3H3.

What are the key properties of 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 20707822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).