1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide

C43H37Br2N5O6 — CID 157122803

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cc1C.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN2O3.C18H16BrN3O3/c1-3-31-22-12-11-17(13-16(22)2)24(29)20-15-28(14-18-7-6-10-23(26)27-18)21-9-5-4-8-19(21)25(20)30;1-21(25-2)18(24)14-11-22(10-12-6-5-9-16(19)20-12)15-8-4-3-7-13(15)17(14)23/h4-13,15H,3,14H2,1-2H3;3-9,11H,10H2,1-2H3
InChIKeyAIEAWPHVSQSGHF-UHFFFAOYSA-N
MW879.61 g/mol
LogP7.99
Rot. Bonds10

About 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide

1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 157122803) has the molecular formula C43H37Br2N5O6 and a molecular weight of 879.61 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
PubChem CID157122803
Molecular FormulaC43H37Br2N5O6
Molecular Weight879.61 g/mol
Exact Mass877.11
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cc1C.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN2O3.C18H16BrN3O3/c1-3-31-22-12-11-17(13-16(22)2)24(29)20-15-28(14-18-7-6-10-23(26)27-18)21-9-5-4-8-19(21)25(20)30;1-21(25-2)18(24)14-11-22(10-12-6-5-9-16(19)20-12)15-8-4-3-7-13(15)17(14)23/h4-13,15H,3,14H2,1-2H3;3-9,11H,10H2,1-2H3
InChIKeyAIEAWPHVSQSGHF-UHFFFAOYSA-N
XLogP7.99
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.61
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Bromo-pyridin-2-ylmethyl)-3-(3-fluoro-4-methoxy-benzoyl)-1H-quinolin-4-one
CID 57754613
1-(6-Bromo-pyridin-2-ylmethyl)-3-(4-methoxy-2-methyl-benzoyl)-1H-quinolin-4-one
CID 57754529
5-[1-[(6-bromo-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonyl]-2-methoxy-N,N-dimethylbenzamide
CID 57754578
1-(6-Bromo-pyridin-2-ylmethyl)-3-(2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-1H-quinolin-4-one
CID 57754596
1-[(6-Bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1-benzofuran-5-carbonyl)quinolin-4-one
CID 57754631
1-(6-Bromo-pyridin-2-ylmethyl)-3-(4-methoxy-benzoyl)-1H-quinolin-4-one
CID 57754638
1-(6-Bromo-pyridin-2-ylmethyl)-3-(4-methoxy-3-methyl-benzoyl)-1H-quinolin-4-one
CID 57754646
1-(6-Bromo-pyridin-2-ylmethyl)-3-(4-methoxy-3-methyl-benzoyl)-6-methyl-1H-[1,5]naphthyridin-4-one
CID 57754647
1-[(6-Bromo-2-pyridinyl)methyl]-3-(4-propan-2-yloxybenzoyl)quinolin-4-one
CID 57754676
1-(6-Bromo-pyridin-2-ylmethyl)-3-(4-methoxy-3-methyl-benzoyl)-1H-[1,5]naphthyridin-4-one
CID 57754687
1-[(6-Bromo-2-pyridinyl)methyl]-3-[3-(1,3-dioxan-2-yl)-4-methoxybenzoyl]quinolin-4-one
CID 57754719
3-(4-Methoxy-3-methyl-benzoyl)-1-(6-methyl-pyridin-2-ylmethyl)-1H-quinolin-4-one
CID 57754736

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide (CID 157122803) is 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide is CCOc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cc1C.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is AIEAWPHVSQSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3.C18H16BrN3O3/c1-3-31-22-12-11-17(13-16(22)2)24(29)20-15-28(14-18-7-6-10-23(26)27-18)21-9-5-4-8-19(21)25(20)30;1-21(25-2)18(24)14-11-22(10-12-6-5-9-16(19)20-12)15-8-4-3-7-13(15)17(14)23/h4-13,15H,3,14H2,1-2H3;3-9,11H,10H2,1-2H3.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide?
1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 879.61 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-3-(4-ethoxy-3-methylbenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 157122803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).