2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H23Cl2N3O3 — CID 24803828

IUPAC2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cn1
InChIInChI=1S/C25H23Cl2N3O3/c1-33-13-12-28-24(31)22-19-4-2-3-5-20(19)25(32)30(15-16-6-8-17(26)9-7-16)23(22)21-11-10-18(27)14-29-21/h2-11,14,22-23H,12-13,15H2,1H3,(H,28,31)
InChIKeyICCKNIDHXKCCIG-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.63
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 24803828) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID24803828
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cn1
InChIInChI=1S/C25H23Cl2N3O3/c1-33-13-12-28-24(31)22-19-4-2-3-5-20(19)25(32)30(15-16-6-8-17(26)9-7-16)23(22)21-11-10-18(27)14-29-21/h2-11,14,22-23H,12-13,15H2,1H3,(H,28,31)
InChIKeyICCKNIDHXKCCIG-UHFFFAOYSA-N
XLogP4.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-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 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 24803828) is 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cn1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ICCKNIDHXKCCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c1-33-13-12-28-24(31)22-19-4-2-3-5-20(19)25(32)30(15-16-6-8-17(26)9-7-16)23(22)21-11-10-18(27)14-29-21/h2-11,14,22-23H,12-13,15H2,1H3,(H,28,31).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 484.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(5-chloro-2-pyridinyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 24803828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).