methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H18ClN3O3 — CID 156906333

IUPACmethyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)25-11-14-6-7-15(22)8-17(14)18(12-25)20(26)24-19-10-23-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,24,26)
InChIKeyXFYXDYCVHVXIQS-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.19
Rot. Bonds2

About methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156906333) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156906333
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C21H18ClN3O3/c1-28-21(27)25-11-14-6-7-15(22)8-17(14)18(12-25)20(26)24-19-10-23-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,24,26)
InChIKeyXFYXDYCVHVXIQS-UHFFFAOYSA-N
XLogP4.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156906333) is methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XFYXDYCVHVXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-28-21(27)25-11-14-6-7-15(22)8-17(14)18(12-25)20(26)24-19-10-23-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,24,26).
What are the key properties of methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156906333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).