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

C26H30N2O5 — CID 58138191

IUPAC2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccnc4)ccc3C2)CC1
InChIInChI=1S/C26H30N2O5/c29-23(14-20-2-1-10-27-16-20)13-19-3-6-22-17-28(11-9-21(22)12-19)26(32)33-24-7-4-18(5-8-24)15-25(30)31/h1-3,6,10,12,16,18,24H,4-5,7-9,11,13-15,17H2,(H,30,31)
InChIKeyMPIRGFRLAKLWDA-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.96
Rot. Bonds7

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

2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138191) 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-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138191
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccnc4)ccc3C2)CC1
InChIInChI=1S/C26H30N2O5/c29-23(14-20-2-1-10-27-16-20)13-19-3-6-22-17-28(11-9-21(22)12-19)26(32)33-24-7-4-18(5-8-24)15-25(30)31/h1-3,6,10,12,16,18,24H,4-5,7-9,11,13-15,17H2,(H,30,31)
InChIKeyMPIRGFRLAKLWDA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138191) is 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cccnc4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is MPIRGFRLAKLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-23(14-20-2-1-10-27-16-20)13-19-3-6-22-17-28(11-9-21(22)12-19)26(32)33-24-7-4-18(5-8-24)15-25(30)31/h1-3,6,10,12,16,18,24H,4-5,7-9,11,13-15,17H2,(H,30,31).
What are the key properties of 2-[4-[6-(2-oxo-3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-(2-oxo-3-pyridin-3-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-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).