1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone

C26H30N4O2 — CID 167594530

IUPAC1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone
SMILESCc1ccc(N2C3CCC2CN(C(=O)COCCc2cccc4ncc(C)cc24)C3)nc1
InChIInChI=1S/C26H30N4O2/c1-18-6-9-25(28-13-18)30-21-7-8-22(30)16-29(15-21)26(31)17-32-11-10-20-4-3-5-24-23(20)12-19(2)14-27-24/h3-6,9,12-14,21-22H,7-8,10-11,15-17H2,1-2H3
InChIKeyPOTGIIOYEHITCS-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.69
Rot. Bonds6

About 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone

1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone (PubChem CID 167594530) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone.

Molecular Properties

Compound Name1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone
PubChem CID167594530
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone
SMILESCc1ccc(N2C3CCC2CN(C(=O)COCCc2cccc4ncc(C)cc24)C3)nc1
InChIInChI=1S/C26H30N4O2/c1-18-6-9-25(28-13-18)30-21-7-8-22(30)16-29(15-21)26(31)17-32-11-10-20-4-3-5-24-23(20)12-19(2)14-27-24/h3-6,9,12-14,21-22H,7-8,10-11,15-17H2,1-2H3
InChIKeyPOTGIIOYEHITCS-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 167533213
3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 167533215
2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 167962899
6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423765
3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 167556323
6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423631
1-[(2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one;ethane
CID 144929853
6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423630
1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one
CID 163642449
5-bromoquinoline;8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1-quinolin-5-ylazetidin-3-yl)ethanone;methyl 2-(azetidin-3-yl)acetate;2-(1-quinolin-5-ylazetidin-3-yl)acetic acid
CID 167567110
6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423688
N-[3-(hydroxymethyl)phenyl]-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 110910842

Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone?
The IUPAC name of 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone (CID 167594530) is 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone.
What is the SMILES notation for 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone?
The canonical SMILES for 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone is Cc1ccc(N2C3CCC2CN(C(=O)COCCc2cccc4ncc(C)cc24)C3)nc1.
What is the InChIKey of 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone?
The InChIKey is POTGIIOYEHITCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-18-6-9-25(28-13-18)30-21-7-8-22(30)16-29(15-21)26(31)17-32-11-10-20-4-3-5-24-23(20)12-19(2)14-27-24/h3-6,9,12-14,21-22H,7-8,10-11,15-17H2,1-2H3.
What are the key properties of 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone?
1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone has a molecular weight of 430.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[2-(3-methylquinolin-5-yl)ethoxy]ethanone is sourced from PubChem (CID 167594530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).