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

C24H22ClN3O2 — CID 86933892

IUPAC1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCc3ccccc3N2C(=O)Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-16-6-10-19(11-7-16)27-24(30)21-12-9-18-4-2-3-5-20(18)28(21)23(29)14-17-8-13-22(25)26-15-17/h2-8,10-11,13,15,21H,9,12,14H2,1H3,(H,27,30)
InChIKeyPKAYYEPOIYSSGY-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.57
Rot. Bonds4

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

1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 86933892) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID86933892
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCc3ccccc3N2C(=O)Cc2ccc(Cl)nc2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-16-6-10-19(11-7-16)27-24(30)21-12-9-18-4-2-3-5-20(18)28(21)23(29)14-17-8-13-22(25)26-15-17/h2-8,10-11,13,15,21H,9,12,14H2,1H3,(H,27,30)
InChIKeyPKAYYEPOIYSSGY-UHFFFAOYSA-N
XLogP4.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.57
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-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide (CID 86933892) is 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide is Cc1ccc(NC(=O)C2CCc3ccccc3N2C(=O)Cc2ccc(Cl)nc2)cc1.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is PKAYYEPOIYSSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-16-6-10-19(11-7-16)27-24(30)21-12-9-18-4-2-3-5-20(18)28(21)23(29)14-17-8-13-22(25)26-15-17/h2-8,10-11,13,15,21H,9,12,14H2,1H3,(H,27,30).
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
1-[2-(6-chloro-3-pyridinyl)acetyl]-N-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 4.57, 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-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 86933892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).