N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide

C25H21ClN4O2 — CID 156906888

IUPACN-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide
SMILESCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1
InChIInChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)
InChIKeyLTNIKFLJOUNFAI-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.02
Rot. Bonds6

About N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide

N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide (PubChem CID 156906888) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide.

Molecular Properties

Compound NameN-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide
PubChem CID156906888
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC NameN-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide
SMILESCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1
InChIInChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)
InChIKeyLTNIKFLJOUNFAI-UHFFFAOYSA-N
XLogP5.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide?
The IUPAC name of N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide (CID 156906888) is N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide.
What is the SMILES notation for N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide?
The canonical SMILES for N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide is CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1.
What is the InChIKey of N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide?
The InChIKey is LTNIKFLJOUNFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31).
What are the key properties of N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide?
N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide has a molecular weight of 444.92 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-pyridinyl)-N-[(3-chlorophenyl)methyl]-2-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).