methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate

C28H21N3O3 — CID 130446715

IUPACmethyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1
InChIInChI=1S/C28H21N3O3/c1-34-28(33)19-5-2-4-18(14-19)22-9-8-21(26-17-30-13-11-24(22)26)16-31-27(32)25-7-3-6-20-15-29-12-10-23(20)25/h2-15,17H,16H2,1H3,(H,31,32)
InChIKeyIPRXTNMJWSEELW-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.17
Rot. Bonds5

About methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate (PubChem CID 130446715) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate
PubChem CID130446715
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Namemethyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1
InChIInChI=1S/C28H21N3O3/c1-34-28(33)19-5-2-4-18(14-19)22-9-8-21(26-17-30-13-11-24(22)26)16-31-27(32)25-7-3-6-20-15-29-12-10-23(20)25/h2-15,17H,16H2,1H3,(H,31,32)
InChIKeyIPRXTNMJWSEELW-UHFFFAOYSA-N
XLogP5.17
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate (CID 130446715) is methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)c3cccc4cnccc34)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
The InChIKey is IPRXTNMJWSEELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c1-34-28(33)19-5-2-4-18(14-19)22-9-8-21(26-17-30-13-11-24(22)26)16-31-27(32)25-7-3-6-20-15-29-12-10-23(20)25/h2-15,17H,16H2,1H3,(H,31,32).
What are the key properties of methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate has a molecular weight of 447.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[(isoquinoline-5-carbonylamino)methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130446715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).