methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate

C22H23NO2 — CID 18999082

IUPACmethyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate
SMILESCCCCc1cc2ccccc2c(Cc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H23NO2/c1-3-4-8-19-15-18-7-5-6-9-20(18)21(23-19)14-16-10-12-17(13-11-16)22(24)25-2/h5-7,9-13,15H,3-4,8,14H2,1-2H3
InChIKeyGJRWRACKRIZOIF-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.95
Rot. Bonds6

About methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate

methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate (PubChem CID 18999082) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate
PubChem CID18999082
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate
SMILESCCCCc1cc2ccccc2c(Cc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H23NO2/c1-3-4-8-19-15-18-7-5-6-9-20(18)21(23-19)14-16-10-12-17(13-11-16)22(24)25-2/h5-7,9-13,15H,3-4,8,14H2,1-2H3
InChIKeyGJRWRACKRIZOIF-UHFFFAOYSA-N
XLogP4.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate (CID 18999082) is methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate is CCCCc1cc2ccccc2c(Cc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate?
The InChIKey is GJRWRACKRIZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-3-4-8-19-15-18-7-5-6-9-20(18)21(23-19)14-16-10-12-17(13-11-16)22(24)25-2/h5-7,9-13,15H,3-4,8,14H2,1-2H3.
What are the key properties of methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate?
methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate is sourced from PubChem (CID 18999082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).