N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide

C22H15Cl2N3O — CID 56682540

IUPACN-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C22H15Cl2N3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-13,21H,(H,27,28)
InChIKeyVUAXNOZBYICQPO-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.46
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide

N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56682540) has the molecular formula C22H15Cl2N3O and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56682540
Molecular FormulaC22H15Cl2N3O
Molecular Weight408.29 g/mol
Exact Mass407.06
IUPAC NameN-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C22H15Cl2N3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-13,21H,(H,27,28)
InChIKeyVUAXNOZBYICQPO-UHFFFAOYSA-N
XLogP5.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide 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 N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide (CID 56682540) is N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is VUAXNOZBYICQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O/c23-19-4-3-16(12-20(19)24)21(14-5-8-25-9-6-14)27-22(28)17-1-2-18-13-26-10-7-15(18)11-17/h1-13,21H,(H,27,28).
What are the key properties of N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide?
N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56682540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).