8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one

C20H20ClN2O+ — CID 4671232

IUPAC8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H19ClN2O/c1-13-17(20(24)16-7-4-8-18(21)19(16)22-13)12-23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3,(H,22,24)/p+1
InChIKeyDVKJHOUVMDCLJM-UHFFFAOYSA-O
MW339.85 g/mol
LogP2.63
Rot. Bonds2

About 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one

8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one (PubChem CID 4671232) has the molecular formula C20H20ClN2O+ and a molecular weight of 339.85 g/mol. Its IUPAC name is 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
PubChem CID4671232
Molecular FormulaC20H20ClN2O+
Molecular Weight339.85 g/mol
Exact Mass339.13
IUPAC Name8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H19ClN2O/c1-13-17(20(24)16-7-4-8-18(21)19(16)22-13)12-23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3,(H,22,24)/p+1
InChIKeyDVKJHOUVMDCLJM-UHFFFAOYSA-O
XLogP2.63
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The IUPAC name of 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one (CID 4671232) is 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one is Cc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The InChIKey is DVKJHOUVMDCLJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O/c1-13-17(20(24)16-7-4-8-18(21)19(16)22-13)12-23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3,(H,22,24)/p+1.
What are the key properties of 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one has a molecular weight of 339.85 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one is sourced from PubChem (CID 4671232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).