7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one

C24H28N2O2 — CID 67826017

IUPAC7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one
SMILESCOc1cccc2c1CCCC2CCNCCc1ccc2c(c1)CN=CC2=O
InChIInChI=1S/C24H28N2O2/c1-28-24-7-3-5-20-18(4-2-6-22(20)24)11-13-25-12-10-17-8-9-21-19(14-17)15-26-16-23(21)27/h3,5,7-9,14,16,18,25H,2,4,6,10-13,15H2,1H3
InChIKeyORKRCUCQQVQYBB-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.10
Rot. Bonds7

About 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one

7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one (PubChem CID 67826017) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one.

Molecular Properties

Compound Name7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one
PubChem CID67826017
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one
SMILESCOc1cccc2c1CCCC2CCNCCc1ccc2c(c1)CN=CC2=O
InChIInChI=1S/C24H28N2O2/c1-28-24-7-3-5-20-18(4-2-6-22(20)24)11-13-25-12-10-17-8-9-21-19(14-17)15-26-16-23(21)27/h3,5,7-9,14,16,18,25H,2,4,6,10-13,15H2,1H3
InChIKeyORKRCUCQQVQYBB-UHFFFAOYSA-N
XLogP4.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one?
The IUPAC name of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one (CID 67826017) is 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one.
What is the SMILES notation for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one?
The canonical SMILES for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one is COc1cccc2c1CCCC2CCNCCc1ccc2c(c1)CN=CC2=O.
What is the InChIKey of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one?
The InChIKey is ORKRCUCQQVQYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-28-24-7-3-5-20-18(4-2-6-22(20)24)11-13-25-12-10-17-8-9-21-19(14-17)15-26-16-23(21)27/h3,5,7-9,14,16,18,25H,2,4,6,10-13,15H2,1H3.
What are the key properties of 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one?
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one has a molecular weight of 376.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-1H-isoquinolin-4-one is sourced from PubChem (CID 67826017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).