ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate

C23H26N2O2 — CID 11152674

IUPACethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12
InChIInChI=1S/C23H26N2O2/c1-4-27-22(26)12-11-21-19(10-7-17-15-25-14-13-20(17)21)16-5-8-18(9-6-16)23(2,3)24/h5-10,13-15H,4,11-12,24H2,1-3H3
InChIKeyCQYQWJRRGKHWRL-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.59
Rot. Bonds6

About ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate

ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate (PubChem CID 11152674) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate
PubChem CID11152674
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12
InChIInChI=1S/C23H26N2O2/c1-4-27-22(26)12-11-21-19(10-7-17-15-25-14-13-20(17)21)16-5-8-18(9-6-16)23(2,3)24/h5-10,13-15H,4,11-12,24H2,1-3H3
InChIKeyCQYQWJRRGKHWRL-UHFFFAOYSA-N
XLogP4.59
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate?
The IUPAC name of ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate (CID 11152674) is ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate is CCOC(=O)CCc1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12.
What is the InChIKey of ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate?
The InChIKey is CQYQWJRRGKHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-27-22(26)12-11-21-19(10-7-17-15-25-14-13-20(17)21)16-5-8-18(9-6-16)23(2,3)24/h5-10,13-15H,4,11-12,24H2,1-3H3.
What are the key properties of ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate?
ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate has a molecular weight of 362.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[4-(2-aminopropan-2-yl)phenyl]isoquinolin-5-yl]propanoate is sourced from PubChem (CID 11152674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).