2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid

C18H23NO3 — CID 4644104

IUPAC2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCc3ccccc3C2)CCCC1
InChIInChI=1S/C18H23NO3/c20-16(11-18(12-17(21)22)8-3-4-9-18)19-10-7-14-5-1-2-6-15(14)13-19/h1-2,5-6H,3-4,7-13H2,(H,21,22)
InChIKeySJLBLLDNBTYENR-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 4644104) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID4644104
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCc3ccccc3C2)CCCC1
InChIInChI=1S/C18H23NO3/c20-16(11-18(12-17(21)22)8-3-4-9-18)19-10-7-14-5-1-2-6-15(14)13-19/h1-2,5-6H,3-4,7-13H2,(H,21,22)
InChIKeySJLBLLDNBTYENR-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid (CID 4644104) is 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCc3ccccc3C2)CCCC1.
What is the InChIKey of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is SJLBLLDNBTYENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-16(11-18(12-17(21)22)8-3-4-9-18)19-10-7-14-5-1-2-6-15(14)13-19/h1-2,5-6H,3-4,7-13H2,(H,21,22).
What are the key properties of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 4644104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).