6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

C23H23BrN2O3 — CID 3772745

IUPAC6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(Br)cc(C)c3n2)c1
InChIInChI=1S/C23H23BrN2O3/c1-14-9-16(24)11-19-20(23(27)25-13-18-7-4-8-29-18)12-21(26-22(14)19)15-5-3-6-17(10-15)28-2/h3,5-6,9-12,18H,4,7-8,13H2,1-2H3,(H,25,27)
InChIKeyTWQJKNMFDWEOBT-UHFFFAOYSA-N
MW455.35 g/mol
LogP4.89
Rot. Bonds5

About 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide (PubChem CID 3772745) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
PubChem CID3772745
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(Br)cc(C)c3n2)c1
InChIInChI=1S/C23H23BrN2O3/c1-14-9-16(24)11-19-20(23(27)25-13-18-7-4-8-29-18)12-21(26-22(14)19)15-5-3-6-17(10-15)28-2/h3,5-6,9-12,18H,4,7-8,13H2,1-2H3,(H,25,27)
InChIKeyTWQJKNMFDWEOBT-UHFFFAOYSA-N
XLogP4.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide (CID 3772745) is 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(Br)cc(C)c3n2)c1.
What is the InChIKey of 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide?
The InChIKey is TWQJKNMFDWEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-14-9-16(24)11-19-20(23(27)25-13-18-7-4-8-29-18)12-21(26-22(14)19)15-5-3-6-17(10-15)28-2/h3,5-6,9-12,18H,4,7-8,13H2,1-2H3,(H,25,27).
What are the key properties of 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide?
6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide has a molecular weight of 455.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methoxyphenyl)-8-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 3772745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).