4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid

C18H18ClNO4S — CID 23621339

IUPAC4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid
SMILESCOc1ccc2c(Cc3ccc(Cl)cc3)cncc2c1.CS(=O)(=O)O
InChIInChI=1S/C17H14ClNO.CH4O3S/c1-20-16-6-7-17-13(10-19-11-14(17)9-16)8-12-2-4-15(18)5-3-12;1-5(2,3)4/h2-7,9-11H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyCWCCDFMOZLVKMC-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.99
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid

4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid (PubChem CID 23621339) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid
PubChem CID23621339
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid
SMILESCOc1ccc2c(Cc3ccc(Cl)cc3)cncc2c1.CS(=O)(=O)O
InChIInChI=1S/C17H14ClNO.CH4O3S/c1-20-16-6-7-17-13(10-19-11-14(17)9-16)8-12-2-4-15(18)5-3-12;1-5(2,3)4/h2-7,9-11H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyCWCCDFMOZLVKMC-UHFFFAOYSA-N
XLogP3.99
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
CID 53426222
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
8-[(4-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
CID 174849709
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(6-methoxynaphthalen-2-yl)propanehydrazide
CID 46656893
N-[8-[(4-methoxyphenyl)methyl]-1,6-naphthyridin-2-yl]formamide
CID 174849708
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 7534803
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110285268
N-(5-chloro-2-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 949027
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
CID 90117699

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid (CID 23621339) is 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid is COc1ccc2c(Cc3ccc(Cl)cc3)cncc2c1.CS(=O)(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid?
The InChIKey is CWCCDFMOZLVKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO.CH4O3S/c1-20-16-6-7-17-13(10-19-11-14(17)9-16)8-12-2-4-15(18)5-3-12;1-5(2,3)4/h2-7,9-11H,8H2,1H3;1H3,(H,2,3,4).
What are the key properties of 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid?
4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid has a molecular weight of 379.87 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-7-methoxyisoquinoline;methanesulfonic acid is sourced from PubChem (CID 23621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).