2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid

C28H33NO5 — CID 58138206

About 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid

2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid (PubChem CID 58138206) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
• PubChem CID: 58138206
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
• SMILES: CC(C(=O)O)C1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4)ccc3C2)CC1
• InChI: InChI=1S/C28H33NO5/c1-19(27(31)32)22-9-11-26(12-10-22)34-28(33)29-14-13-23-15-21(7-8-24(23)18-29)17-25(30)16-20-5-3-2-4-6-20/h2-8,15,19,22,26H,9-14,16-18H2,1H3,(H,31,32)
• InChIKey: QVBQIKXSGMQIFG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?

The IUPAC name of 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid (CID 58138206) is 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid.

What is the SMILES notation for 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?

The canonical SMILES for 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid is CC(C(=O)O)C1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccc4)ccc3C2)CC1.

What is the InChIKey of 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?

The InChIKey is QVBQIKXSGMQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-19(27(31)32)22-9-11-26(12-10-22)34-28(33)29-14-13-23-15-21(7-8-24(23)18-29)17-25(30)16-20-5-3-2-4-6-20/h2-8,15,19,22,26H,9-14,16-18H2,1H3,(H,31,32).

What are the key properties of 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?

2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid has a molecular weight of 463.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid is sourced from PubChem (CID 58138206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).