2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid

C19H22N2O3 — CID 2738327

IUPAC2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1
InChIInChI=1S/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22)
InChIKeyLNYUQSODHLBDFH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.99
Rot. Bonds5

About 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 2738327) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID2738327
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1
InChIInChI=1S/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22)
InChIKeyLNYUQSODHLBDFH-UHFFFAOYSA-N
XLogP3.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid (CID 2738327) is 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1.
What is the InChIKey of 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is LNYUQSODHLBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-17(11-19(12-18(23)24)8-4-1-5-9-19)21-16-10-14-6-2-3-7-15(14)13-20-16/h2-3,6-7,10,13H,1,4-5,8-9,11-12H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(isoquinolin-3-ylamino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2738327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).