methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C24H22N4O4 — CID 24817752

IUPACmethyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1
InChIInChI=1S/C24H22N4O4/c1-32-23(30)19-6-2-3-7-20(19)27-24(31)28-13-11-16-9-10-18(14-17(16)15-28)26-22(29)21-8-4-5-12-25-21/h2-10,12,14H,11,13,15H2,1H3,(H,26,29)(H,27,31)
InChIKeyJUQLEGFTCZSSTI-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 24817752) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID24817752
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1
InChIInChI=1S/C24H22N4O4/c1-32-23(30)19-6-2-3-7-20(19)27-24(31)28-13-11-16-9-10-18(14-17(16)15-28)26-22(29)21-8-4-5-12-25-21/h2-10,12,14H,11,13,15H2,1H3,(H,26,29)(H,27,31)
InChIKeyJUQLEGFTCZSSTI-UHFFFAOYSA-N
XLogP3.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 24817752) is methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1.
What is the InChIKey of methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is JUQLEGFTCZSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-32-23(30)19-6-2-3-7-20(19)27-24(31)28-13-11-16-9-10-18(14-17(16)15-28)26-22(29)21-8-4-5-12-25-21/h2-10,12,14H,11,13,15H2,1H3,(H,26,29)(H,27,31).
What are the key properties of methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(pyridine-2-carbonylamino)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 24817752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).