[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate

C28H23BrClN3O3 — CID 162000617

IUPAC[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Br)n1.O=C(c1cccc(-c2ccccc2Cl)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H17ClN2O.C7H6BrNO2/c22-17-10-3-2-9-16(17)18-11-5-12-19(23-18)21(25)24-14-6-8-15-7-1-4-13-20(15)24;1-11-7(10)5-3-2-4-6(8)9-5/h1-5,7,9-13H,6,8,14H2;2-4H,1H3
InChIKeyYSDUBMPQTAKFIT-UHFFFAOYSA-N
MW564.87 g/mol
LogP6.63
Rot. Bonds3

About [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate

[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate (PubChem CID 162000617) has the molecular formula C28H23BrClN3O3 and a molecular weight of 564.87 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate
PubChem CID162000617
Molecular FormulaC28H23BrClN3O3
Molecular Weight564.87 g/mol
Exact Mass563.06
IUPAC Name[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Br)n1.O=C(c1cccc(-c2ccccc2Cl)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H17ClN2O.C7H6BrNO2/c22-17-10-3-2-9-16(17)18-11-5-12-19(23-18)21(25)24-14-6-8-15-7-1-4-13-20(15)24;1-11-7(10)5-3-2-4-6(8)9-5/h1-5,7,9-13H,6,8,14H2;2-4H,1H3
InChIKeyYSDUBMPQTAKFIT-UHFFFAOYSA-N
XLogP6.63
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.87
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;6-[(2,6-dichlorophenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide
CID 123339669
6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxylic acid
CID 43558372
[6-(2-chlorophenyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 58211047
N-tert-butyl-6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxamide
CID 109099143
methyl 6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-3-carboxylate
CID 31676778
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109100170
3,4-dihydro-2H-quinolin-1-yl-(6-piperidin-1-yl-2-pyridinyl)methanone
CID 84573646
[6-(azepan-1-yl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 84573748
3,4-dihydro-2H-quinolin-1-yl-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 36653262
N-(2,6-difluorophenyl)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxamide
CID 109100371
[6-(cyclopropylamino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 84570920
[6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109095477

Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate?
The IUPAC name of [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate (CID 162000617) is [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate.
What is the SMILES notation for [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate?
The canonical SMILES for [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate is COC(=O)c1cccc(Br)n1.O=C(c1cccc(-c2ccccc2Cl)n1)N1CCCc2ccccc21.
What is the InChIKey of [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate?
The InChIKey is YSDUBMPQTAKFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O.C7H6BrNO2/c22-17-10-3-2-9-16(17)18-11-5-12-19(23-18)21(25)24-14-6-8-15-7-1-4-13-20(15)24;1-11-7(10)5-3-2-4-6(8)9-5/h1-5,7,9-13H,6,8,14H2;2-4H,1H3.
What are the key properties of [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate?
[6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate has a molecular weight of 564.87 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;methyl 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 162000617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).