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

C42H36Br2N6O5 — CID 160900891

IUPAC1-[(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
SMILESCN(C)c1cccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)c1.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C24H20BrN3O2.C18H16BrN3O3/c1-27(2)18-9-5-7-16(13-18)23(29)20-15-28(14-17-8-6-12-22(25)26-17)21-11-4-3-10-19(21)24(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/h3-13,15H,14H2,1-2H3;3-9,11H,10H2,1-2H3
InChIKeySPMGOTGEIWOVGZ-UHFFFAOYSA-N
MW864.60 g/mol
LogP7.34
Rot. Bonds9

About 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

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 (PubChem CID 160900891) has the molecular formula C42H36Br2N6O5 and a molecular weight of 864.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID160900891
Molecular FormulaC42H36Br2N6O5
Molecular Weight864.60 g/mol
Exact Mass862.11
IUPAC Name1-[(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
SMILESCN(C)c1cccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)c1.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C24H20BrN3O2.C18H16BrN3O3/c1-27(2)18-9-5-7-16(13-18)23(29)20-15-28(14-17-8-6-12-22(25)26-17)21-11-4-3-10-19(21)24(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/h3-13,15H,14H2,1-2H3;3-9,11H,10H2,1-2H3
InChIKeySPMGOTGEIWOVGZ-UHFFFAOYSA-N
XLogP7.34
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.60
LogP ≤ 57.34
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)c1.CON(C)C(=O)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is SPMGOTGEIWOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2.C18H16BrN3O3/c1-27(2)18-9-5-7-16(13-18)23(29)20-15-28(14-17-8-6-12-22(25)26-17)21-11-4-3-10-19(21)24(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/h3-13,15H,14H2,1-2H3;3-9,11H,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 864.60 g/mol, XLogP of 7.34, 9 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-[3-(dimethylamino)benzoyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 160900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).