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

C25H29N3O5 — CID 58138177

IUPAC2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cnccn4)ccc3C2)CC1
InChIInChI=1S/C25H29N3O5/c29-22(14-21-15-26-8-9-27-21)12-18-1-4-20-16-28(10-7-19(20)11-18)25(32)33-23-5-2-17(3-6-23)13-24(30)31/h1,4,8-9,11,15,17,23H,2-3,5-7,10,12-14,16H2,(H,30,31)
InChIKeyDVXBTOIOVGNPBT-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.36
Rot. Bonds7

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

2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 58138177) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID58138177
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cnccn4)ccc3C2)CC1
InChIInChI=1S/C25H29N3O5/c29-22(14-21-15-26-8-9-27-21)12-18-1-4-20-16-28(10-7-19(20)11-18)25(32)33-23-5-2-17(3-6-23)13-24(30)31/h1,4,8-9,11,15,17,23H,2-3,5-7,10,12-14,16H2,(H,30,31)
InChIKeyDVXBTOIOVGNPBT-UHFFFAOYSA-N
XLogP3.36
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 58138177) is 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(CC(=O)Cc4cnccn4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is DVXBTOIOVGNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-22(14-21-15-26-8-9-27-21)12-18-1-4-20-16-28(10-7-19(20)11-18)25(32)33-23-5-2-17(3-6-23)13-24(30)31/h1,4,8-9,11,15,17,23H,2-3,5-7,10,12-14,16H2,(H,30,31).
What are the key properties of 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 451.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-oxo-3-pyrazin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 58138177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).