2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C26H30N2O5 — CID 58138162

IUPAC2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccn4)ccc3C2)CC1
InChIInChI=1S/C26H30N2O5/c29-23(16-22-3-1-2-11-27-22)14-19-4-7-21-17-28(12-10-20(21)13-19)26(32)33-24-8-5-18(6-9-24)15-25(30)31/h1-4,7,11,13,18,24H,5-6,8-10,12,14-17H2,(H,30,31)
InChIKeyLLSJQDPSLIMHEI-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138162) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138162
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccn4)ccc3C2)CC1
InChIInChI=1S/C26H30N2O5/c29-23(16-22-3-1-2-11-27-22)14-19-4-7-21-17-28(12-10-20(21)13-19)26(32)33-24-8-5-18(6-9-24)15-25(30)31/h1-4,7,11,13,18,24H,5-6,8-10,12,14-17H2,(H,30,31)
InChIKeyLLSJQDPSLIMHEI-UHFFFAOYSA-N
XLogP3.96
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138162) is 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4ccccn4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is LLSJQDPSLIMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-23(16-22-3-1-2-11-27-22)14-19-4-7-21-17-28(12-10-20(21)13-19)26(32)33-24-8-5-18(6-9-24)15-25(30)31/h1-4,7,11,13,18,24H,5-6,8-10,12,14-17H2,(H,30,31).
What are the key properties of 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-oxo-3-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).