6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide

C26H27BrN4O2 — CID 166360591

IUPAC6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide
SMILESCOc1cccc(/C=C/c2cc(C(=O)NCC3CN4CCN3CC4)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C26H27BrN4O2/c1-33-22-4-2-3-18(13-22)5-7-20-15-24(23-14-19(27)6-8-25(23)29-20)26(32)28-16-21-17-30-9-11-31(21)12-10-30/h2-8,13-15,21H,9-12,16-17H2,1H3,(H,28,32)/b7-5+
InChIKeyYPERGRSSVDHWGS-FNORWQNLSA-N
MW507.43 g/mol
LogP3.91
Rot. Bonds6

About 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide

6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide (PubChem CID 166360591) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide
PubChem CID166360591
Molecular FormulaC26H27BrN4O2
Molecular Weight507.43 g/mol
Exact Mass506.13
IUPAC Name6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide
SMILESCOc1cccc(/C=C/c2cc(C(=O)NCC3CN4CCN3CC4)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C26H27BrN4O2/c1-33-22-4-2-3-18(13-22)5-7-20-15-24(23-14-19(27)6-8-25(23)29-20)26(32)28-16-21-17-30-9-11-31(21)12-10-30/h2-8,13-15,21H,9-12,16-17H2,1H3,(H,28,32)/b7-5+
InChIKeyYPERGRSSVDHWGS-FNORWQNLSA-N
XLogP3.91
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 124612349
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 124612350
6-bromo-2-[2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 57361735
6-bromo-2-[(E)-2-(2-methylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16772352
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291486
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405
[1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate
CID 167938398
6-bromo-N-(2-methoxyethyl)-2-methylquinoline-4-carboxamide
CID 46291474
[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 167981719
6-bromo-2-(2-cyclohexylethenyl)quinoline-4-carboxylic acid
CID 57372302
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
6-bromo-2-(3-methoxyphenyl)-N-[1-(3-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3276685

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide (CID 166360591) is 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide is COc1cccc(/C=C/c2cc(C(=O)NCC3CN4CCN3CC4)c3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide?
The InChIKey is YPERGRSSVDHWGS-FNORWQNLSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-33-22-4-2-3-18(13-22)5-7-20-15-24(23-14-19(27)6-8-25(23)29-20)26(32)28-16-21-17-30-9-11-31(21)12-10-30/h2-8,13-15,21H,9-12,16-17H2,1H3,(H,28,32)/b7-5+.
What are the key properties of 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide?
6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 166360591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).