3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

C25H28N4O2 — CID 167533215

IUPAC3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccc4cnccc24)C3)nc1
InChIInChI=1S/C25H28N4O2/c1-18-5-8-24(27-13-18)29-21-6-7-22(29)16-28(15-21)25(30)10-12-31-17-20-4-2-3-19-14-26-11-9-23(19)20/h2-5,8-9,11,13-14,21-22H,6-7,10,12,15-17H2,1H3
InChIKeyDYGUTGVVRZSWDN-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.72
Rot. Bonds6

About 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (PubChem CID 167533215) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
PubChem CID167533215
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccc4cnccc24)C3)nc1
InChIInChI=1S/C25H28N4O2/c1-18-5-8-24(27-13-18)29-21-6-7-22(29)16-28(15-21)25(30)10-12-31-17-20-4-2-3-19-14-26-11-9-23(19)20/h2-5,8-9,11,13-14,21-22H,6-7,10,12,15-17H2,1H3
InChIKeyDYGUTGVVRZSWDN-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.72
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

6-[5-[2-(methoxymethyl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 86305964
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
CID 147627458
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
CID 148658082
6-[3-[3-[(1R)-1-(3,4-difluorophenyl)ethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264121
6-[(6S)-3-[3-[1-(4-fluorophenyl)cyclobutyl]oxypropanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264525
6-[3-[3-[1-(4-Fluorophenyl)cyclobutyl]oxypropanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156264714
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(quinolin-5-ylmethoxy)ethanone
CID 166003201
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one
CID 166003226
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
CID 166003254
1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
CID 166003279
1-[8-(5-Fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(isoquinolin-5-ylmethoxy)propan-1-one
CID 166003328
1-[(1S,5R)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(quinolin-5-ylmethoxy)propan-1-one
CID 166003365

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The IUPAC name of 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (CID 167533215) is 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.
What is the SMILES notation for 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The canonical SMILES for 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is Cc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccc4cnccc24)C3)nc1.
What is the InChIKey of 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The InChIKey is DYGUTGVVRZSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-5-8-24(27-13-18)29-21-6-7-22(29)16-28(15-21)25(30)10-12-31-17-20-4-2-3-19-14-26-11-9-23(19)20/h2-5,8-9,11,13-14,21-22H,6-7,10,12,15-17H2,1H3.
What are the key properties of 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is sourced from PubChem (CID 167533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).