3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C27H24N2O5 — CID 3544354

About 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3544354) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 3544354
• Molecular Formula: C27H24N2O5
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17
• IUPAC Name: 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H24N2O5/c30-24-19-7-3-4-8-20(19)25(31)29(24)14-21-18-6-2-1-5-15(18)11-12-28(21)26(32)22-16-9-10-17(13-16)23(22)27(33)34/h1-10,16-17,21-23H,11-14H2,(H,33,34)
• InChIKey: UCYOWDUAUOQXTD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3544354) is 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is UCYOWDUAUOQXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-24-19-7-3-4-8-20(19)25(31)29(24)14-21-18-6-2-1-5-15(18)11-12-28(21)26(32)22-16-9-10-17(13-16)23(22)27(33)34/h1-10,16-17,21-23H,11-14H2,(H,33,34).

What are the key properties of 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3544354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).