methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate

C27H34N2O3 — CID 118721378

IUPACmethyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNCC(=O)N2CCc3ccccc3C2C2CCCCC2)cc1
InChIInChI=1S/C27H34N2O3/c1-32-27(31)23-13-11-20(12-14-23)15-17-28-19-25(30)29-18-16-21-7-5-6-10-24(21)26(29)22-8-3-2-4-9-22/h5-7,10-14,22,26,28H,2-4,8-9,15-19H2,1H3
InChIKeyQRMQMQFPUQAUDJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.31
Rot. Bonds7

About methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate

methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate (PubChem CID 118721378) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
PubChem CID118721378
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namemethyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNCC(=O)N2CCc3ccccc3C2C2CCCCC2)cc1
InChIInChI=1S/C27H34N2O3/c1-32-27(31)23-13-11-20(12-14-23)15-17-28-19-25(30)29-18-16-21-7-5-6-10-24(21)26(29)22-8-3-2-4-9-22/h5-7,10-14,22,26,28H,2-4,8-9,15-19H2,1H3
InChIKeyQRMQMQFPUQAUDJ-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate (CID 118721378) is methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNCC(=O)N2CCc3ccccc3C2C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate?
The InChIKey is QRMQMQFPUQAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-32-27(31)23-13-11-20(12-14-23)15-17-28-19-25(30)29-18-16-21-7-5-6-10-24(21)26(29)22-8-3-2-4-9-22/h5-7,10-14,22,26,28H,2-4,8-9,15-19H2,1H3.
What are the key properties of methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate?
methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate has a molecular weight of 434.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate is sourced from PubChem (CID 118721378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).