6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one

C24H28N2O2 — CID 19098443

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)N=C2
InChIInChI=1S/C24H28N2O2/c1-26(12-11-17-9-10-18-15-25-24(27)14-20(18)13-17)16-19-5-3-7-22-21(19)6-4-8-23(22)28-2/h4,6,8-10,13,15,19H,3,5,7,11-12,14,16H2,1-2H3
InChIKeyQGXCBDUGKHFNFV-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.79
Rot. Bonds6

About 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one (PubChem CID 19098443) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one
PubChem CID19098443
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)N=C2
InChIInChI=1S/C24H28N2O2/c1-26(12-11-17-9-10-18-15-25-24(27)14-20(18)13-17)16-19-5-3-7-22-21(19)6-4-8-23(22)28-2/h4,6,8-10,13,15,19H,3,5,7,11-12,14,16H2,1-2H3
InChIKeyQGXCBDUGKHFNFV-UHFFFAOYSA-N
XLogP3.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one (CID 19098443) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)N=C2.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one?
The InChIKey is QGXCBDUGKHFNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-26(12-11-17-9-10-18-15-25-24(27)14-20(18)13-17)16-19-5-3-7-22-21(19)6-4-8-23(22)28-2/h4,6,8-10,13,15,19H,3,5,7,11-12,14,16H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one has a molecular weight of 376.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-isoquinolin-3-one is sourced from PubChem (CID 19098443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).