[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone

C25H27ClN4O2 — CID 169022707

IUPAC[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
SMILES[C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-27-24-9-8-21(16-23(24)26)32-22-14-19-6-7-20(15-22)30(19)25(31)17-2-4-18(5-3-17)29-12-10-28-11-13-29/h2-5,8-9,16,19-20,22,28H,6-7,10-15H2
InChIKeyCEFCUDJQTVWBGP-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.51
Rot. Bonds4

About [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone

[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone (PubChem CID 169022707) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
PubChem CID169022707
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
SMILES[C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCNCC3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN4O2/c1-27-24-9-8-21(16-23(24)26)32-22-14-19-6-7-20(15-22)30(19)25(31)17-2-4-18(5-3-17)29-12-10-28-11-13-29/h2-5,8-9,16,19-20,22,28H,6-7,10-15H2
InChIKeyCEFCUDJQTVWBGP-UHFFFAOYSA-N
XLogP4.51
TPSA49.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[4-[4-[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
CID 169022531
2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 169022600
4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
CID 158779245
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone
CID 157299397
5-[4-[7-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022738
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
[4-(4-aminocyclohexyl)oxyphenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 68771626
5-[4-[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022760
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone?
The IUPAC name of [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone (CID 169022707) is [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone is [C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCNCC3)cc2)cc1Cl.
What is the InChIKey of [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone?
The InChIKey is CEFCUDJQTVWBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-27-24-9-8-21(16-23(24)26)32-22-14-19-6-7-20(15-22)30(19)25(31)17-2-4-18(5-3-17)29-12-10-28-11-13-29/h2-5,8-9,16,19-20,22,28H,6-7,10-15H2.
What are the key properties of [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone?
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone has a molecular weight of 450.97 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 169022707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).