[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone

C20H18BrN3O2 — CID 167417830

IUPAC[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
SMILES[C-]#[N+]c1ccc(OC2CC3CN(C(=O)c4ccccn4)CC3C2)cc1Br
InChIInChI=1S/C20H18BrN3O2/c1-22-18-6-5-15(10-17(18)21)26-16-8-13-11-24(12-14(13)9-16)20(25)19-4-2-3-7-23-19/h2-7,10,13-14,16H,8-9,11-12H2
InChIKeyIMOBZRHOFYFGOW-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.32
Rot. Bonds3

About [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone

[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone (PubChem CID 167417830) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
PubChem CID167417830
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
SMILES[C-]#[N+]c1ccc(OC2CC3CN(C(=O)c4ccccn4)CC3C2)cc1Br
InChIInChI=1S/C20H18BrN3O2/c1-22-18-6-5-15(10-17(18)21)26-16-8-13-11-24(12-14(13)9-16)20(25)19-4-2-3-7-23-19/h2-7,10,13-14,16H,8-9,11-12H2
InChIKeyIMOBZRHOFYFGOW-UHFFFAOYSA-N
XLogP4.32
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110109802
N-[5-(3-chloro-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-2-carboxamide
CID 155219152
(3,5-dimethylpiperazin-1-yl)-pyridin-2-ylmethanone;dihydrochloride
CID 119564691
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 121247394
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
[3-(fluoromethyl)azetidin-1-yl]-pyridin-2-ylmethanone
CID 121184939
2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
CID 167418020
6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167417316
pyridin-2-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185862

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone (CID 167417830) is [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone is [C-]#[N+]c1ccc(OC2CC3CN(C(=O)c4ccccn4)CC3C2)cc1Br.
What is the InChIKey of [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is IMOBZRHOFYFGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-22-18-6-5-15(10-17(18)21)26-16-8-13-11-24(12-14(13)9-16)20(25)19-4-2-3-7-23-19/h2-7,10,13-14,16H,8-9,11-12H2.
What are the key properties of [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
[5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 412.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-isocyanophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 167417830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).