1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide

C18H16BrN3O3 — CID 87187921

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide
SMILESCOCNC(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O3/c1-25-11-20-18(24)14-10-22(9-12-5-4-8-16(19)21-12)15-7-3-2-6-13(15)17(14)23/h2-8,10H,9,11H2,1H3,(H,20,24)
InChIKeyLTKIDOUYFHNNQH-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.54
Rot. Bonds5

About 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide

1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 87187921) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide
PubChem CID87187921
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide
SMILESCOCNC(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O3/c1-25-11-20-18(24)14-10-22(9-12-5-4-8-16(19)21-12)15-7-3-2-6-13(15)17(14)23/h2-8,10H,9,11H2,1H3,(H,20,24)
InChIKeyLTKIDOUYFHNNQH-UHFFFAOYSA-N
XLogP2.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-bromo-2-pyridinyl)methyl]-3-[3-(dimethylamino)benzoyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 160900891
1-[(6-bromo-2-pyridinyl)methyl]-3-(4-chloro-3-methoxybenzoyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 157468798
1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
CID 143465478
1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
CID 163928379
6-[(3-bromoindol-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909481
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
3-[1-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonyl]benzoic acid
CID 70830776
methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466
1-benzyl-N-[(4-methoxy-1-methylcyclohexyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155949410
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71462946
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide (CID 87187921) is 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide is COCNC(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is LTKIDOUYFHNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-25-11-20-18(24)14-10-22(9-12-5-4-8-16(19)21-12)15-7-3-2-6-13(15)17(14)23/h2-8,10H,9,11H2,1H3,(H,20,24).
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide?
1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-N-(methoxymethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 87187921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).