1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide

C23H20ClN3O2 — CID 86933914

IUPAC1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2ccccc2N1C(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C23H20ClN3O2/c24-21-13-10-16(15-25-21)14-22(28)27-19-9-5-4-6-17(19)11-12-20(27)23(29)26-18-7-2-1-3-8-18/h1-10,13,15,20H,11-12,14H2,(H,26,29)
InChIKeyPFSVJOIGFLDFEV-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.26
Rot. Bonds4

About 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide

1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 86933914) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID86933914
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)C1CCc2ccccc2N1C(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C23H20ClN3O2/c24-21-13-10-16(15-25-21)14-22(28)27-19-9-5-4-6-17(19)11-12-20(27)23(29)26-18-7-2-1-3-8-18/h1-10,13,15,20H,11-12,14H2,(H,26,29)
InChIKeyPFSVJOIGFLDFEV-UHFFFAOYSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide (CID 86933914) is 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(Nc1ccccc1)C1CCc2ccccc2N1C(=O)Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is PFSVJOIGFLDFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-21-13-10-16(15-25-21)14-22(28)27-19-9-5-4-6-17(19)11-12-20(27)23(29)26-18-7-2-1-3-8-18/h1-10,13,15,20H,11-12,14H2,(H,26,29).
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide?
1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-phenyl-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 86933914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).