methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate

C28H36N2O2 — CID 145397379

IUPACmethyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C28H36N2O2/c1-32-27(31)30-20-23-11-5-8-14-26(23)28(21-30,24-12-6-7-13-24)25-15-17-29(18-16-25)19-22-9-3-2-4-10-22/h2-5,8-11,14,24-25H,6-7,12-13,15-21H2,1H3
InChIKeyGIIMDXCIWUDQIZ-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.61
Rot. Bonds4

About methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate

methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 145397379) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID145397379
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Namemethyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C28H36N2O2/c1-32-27(31)30-20-23-11-5-8-14-26(23)28(21-30,24-12-6-7-13-24)25-15-17-29(18-16-25)19-22-9-3-2-4-10-22/h2-5,8-11,14,24-25H,6-7,12-13,15-21H2,1H3
InChIKeyGIIMDXCIWUDQIZ-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-2,3-dihydro-1H-isoquinoline
CID 145397347
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
[3-(1-benzylpiperidin-4-yl)-2-oxo-1,4-dihydroquinazolin-7-yl] methyl carbonate
CID 23065469
N-[(1S,2R)-2-(4-cyclohexyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)cyclopentyl]acetamide
CID 159682516
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate (CID 145397379) is methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate is COC(=O)N1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is GIIMDXCIWUDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-32-27(31)30-20-23-11-5-8-14-26(23)28(21-30,24-12-6-7-13-24)25-15-17-29(18-16-25)19-22-9-3-2-4-10-22/h2-5,8-11,14,24-25H,6-7,12-13,15-21H2,1H3.
What are the key properties of methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?
methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 432.61 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 145397379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).