3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide

C25H20Cl2N4O2 — CID 118916550

IUPAC3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIInChI=1S/C25H20Cl2N4O2/c1-28-24(32)16-5-2-4-15(12-16)18-9-8-17(20-14-29-11-10-19(18)20)13-30-25(33)31-22-7-3-6-21(26)23(22)27/h2-12,14H,13H2,1H3,(H,28,32)(H2,30,31,33)
InChIKeyLBSKDUYJVAOFBG-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.89
Rot. Bonds5

About 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide

3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide (PubChem CID 118916550) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide
PubChem CID118916550
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIInChI=1S/C25H20Cl2N4O2/c1-28-24(32)16-5-2-4-15(12-16)18-9-8-17(20-14-29-11-10-19(18)20)13-30-25(33)31-22-7-3-6-21(26)23(22)27/h2-12,14H,13H2,1H3,(H,28,32)(H2,30,31,33)
InChIKeyLBSKDUYJVAOFBG-UHFFFAOYSA-N
XLogP5.89
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide?
The IUPAC name of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide (CID 118916550) is 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide?
The canonical SMILES for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1.
What is the InChIKey of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide?
The InChIKey is LBSKDUYJVAOFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-28-24(32)16-5-2-4-15(12-16)18-9-8-17(20-14-29-11-10-19(18)20)13-30-25(33)31-22-7-3-6-21(26)23(22)27/h2-12,14H,13H2,1H3,(H,28,32)(H2,30,31,33).
What are the key properties of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide?
3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide has a molecular weight of 479.37 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 118916550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).