methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate

C23H28N2O2 — CID 45227471

IUPACmethyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-23(26)20-10-8-18(9-11-20)15-24-13-4-7-22(17-24)25-14-12-19-5-2-3-6-21(19)16-25/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3
InChIKeyBNDATLHIVUFWAJ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate

methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate (PubChem CID 45227471) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
PubChem CID45227471
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Namemethyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-23(26)20-10-8-18(9-11-20)15-24-13-4-7-22(17-24)25-14-12-19-5-2-3-6-21(19)16-25/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3
InChIKeyBNDATLHIVUFWAJ-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 29154396
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 45233862
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 18933367
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45233883
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate (CID 45227471) is methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate?
The InChIKey is BNDATLHIVUFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-27-23(26)20-10-8-18(9-11-20)15-24-13-4-7-22(17-24)25-14-12-19-5-2-3-6-21(19)16-25/h2-3,5-6,8-11,22H,4,7,12-17H2,1H3.
What are the key properties of methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate has a molecular weight of 364.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 45227471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).