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

C26H30N2O2 — CID 153051649

IUPACpropyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1
InChIInChI=1S/C26H30N2O2/c1-2-14-30-26(29)23-9-3-6-20(16-23)18-28-13-5-7-21(19-28)15-22-8-4-10-24-17-27-12-11-25(22)24/h3-4,6,8-12,16-17,21H,2,5,7,13-15,18-19H2,1H3
InChIKeyVHRIBMLKJCGYHQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.26
Rot. Bonds7

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

propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 153051649) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
PubChem CID153051649
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Namepropyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1
InChIInChI=1S/C26H30N2O2/c1-2-14-30-26(29)23-9-3-6-20(16-23)18-28-13-5-7-21(19-28)15-22-8-4-10-24-17-27-12-11-25(22)24/h3-4,6,8-12,16-17,21H,2,5,7,13-15,18-19H2,1H3
InChIKeyVHRIBMLKJCGYHQ-UHFFFAOYSA-N
XLogP5.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
propyl 3-[[3-(isoquinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
CID 147959563
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
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
CID 159221807
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
3-[[3-(1-benzothiophen-3-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 122032951
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate (CID 153051649) is propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate is CCCOC(=O)c1cccc(CN2CCCC(Cc3cccc4cnccc34)C2)c1.
What is the InChIKey of propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is VHRIBMLKJCGYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-14-30-26(29)23-9-3-6-20(16-23)18-28-13-5-7-21(19-28)15-22-8-4-10-24-17-27-12-11-25(22)24/h3-4,6,8-12,16-17,21H,2,5,7,13-15,18-19H2,1H3.
What are the key properties of propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate?
propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 402.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 153051649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).