methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate

C24H26N2O2 — CID 158081850

IUPACmethyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1
InChIInChI=1S/C24H26N2O2/c1-28-24(27)21-8-2-5-18(14-21)16-26-12-4-6-19(17-26)13-20-7-3-9-22-15-25-11-10-23(20)22/h2-3,5,7-11,14-15,19H,4,6,12-13,16-17H2,1H3
InChIKeyFNAYXFWXPMVMGH-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.48
Rot. Bonds5

About methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate

methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 158081850) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
PubChem CID158081850
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namemethyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1
InChIInChI=1S/C24H26N2O2/c1-28-24(27)21-8-2-5-18(14-21)16-26-12-4-6-19(17-26)13-20-7-3-9-22-15-25-11-10-23(20)22/h2-3,5,7-11,14-15,19H,4,6,12-13,16-17H2,1H3
InChIKeyFNAYXFWXPMVMGH-UHFFFAOYSA-N
XLogP4.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796
propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
CID 147959563
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
CID 71096119
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
methyl 3-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 120837370
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate (CID 158081850) is methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1.
What is the InChIKey of methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is FNAYXFWXPMVMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-28-24(27)21-8-2-5-18(14-21)16-26-12-4-6-19(17-26)13-20-7-3-9-22-15-25-11-10-23(20)22/h2-3,5,7-11,14-15,19H,4,6,12-13,16-17H2,1H3.
What are the key properties of methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 374.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 158081850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).