methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate

C26H26N2O3 — CID 118928876

IUPACmethyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC34CCCC4)c3cnccc23)c1
InChIInChI=1S/C26H26N2O3/c1-31-25(30)18-6-4-5-17(13-18)20-8-7-19(22-16-27-12-9-21(20)22)15-28-24(29)23-14-26(23)10-2-3-11-26/h4-9,12-13,16,23H,2-3,10-11,14-15H2,1H3,(H,28,29)
InChIKeyVFRKMKVGQIQEEW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.88
Rot. Bonds5

About methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate (PubChem CID 118928876) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate
PubChem CID118928876
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namemethyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC34CCCC4)c3cnccc23)c1
InChIInChI=1S/C26H26N2O3/c1-31-25(30)18-6-4-5-17(13-18)20-8-7-19(22-16-27-12-9-21(20)22)15-28-24(29)23-14-26(23)10-2-3-11-26/h4-9,12-13,16,23H,2-3,10-11,14-15H2,1H3,(H,28,29)
InChIKeyVFRKMKVGQIQEEW-UHFFFAOYSA-N
XLogP4.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate (CID 118928876) is methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC34CCCC4)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The InChIKey is VFRKMKVGQIQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-31-25(30)18-6-4-5-17(13-18)20-8-7-19(22-16-27-12-9-21(20)22)15-28-24(29)23-14-26(23)10-2-3-11-26/h4-9,12-13,16,23H,2-3,10-11,14-15H2,1H3,(H,28,29).
What are the key properties of methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate has a molecular weight of 414.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[(spiro[2.4]heptane-2-carbonylamino)methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).