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

C44H45ClN6O6 — CID 169022531

IUPAC3-[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
SMILES[C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)C(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)cc1Cl
InChIInChI=1S/C44H45ClN6O6/c1-46-38-12-9-32(25-37(38)45)57-33-22-30-6-7-31(23-33)51(30)44(56)26-2-4-27(5-3-26)49-18-20-50(21-19-49)28-14-16-48(17-15-28)29-8-10-34-36(24-29)42(54)40(41(34)53)35-11-13-39(52)47-43(35)55/h2-5,8-10,12,24-25,28,30-31,33,35,40H,6-7,11,13-23H2,(H,47,52,55)
InChIKeyPWCNRKXUQMOEEU-UHFFFAOYSA-N
MW789.33 g/mol
LogP5.94
Rot. Bonds7

About 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

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 (PubChem CID 169022531) has the molecular formula C44H45ClN6O6 and a molecular weight of 789.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169022531
Molecular FormulaC44H45ClN6O6
Molecular Weight789.33 g/mol
Exact Mass788.31
IUPAC Name3-[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
SMILES[C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)C(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)cc1Cl
InChIInChI=1S/C44H45ClN6O6/c1-46-38-12-9-32(25-37(38)45)57-33-22-30-6-7-31(23-33)51(30)44(56)26-2-4-27(5-3-26)49-18-20-50(21-19-49)28-14-16-48(17-15-28)29-8-10-34-36(24-29)42(54)40(41(34)53)35-11-13-39(52)47-43(35)55/h2-5,8-10,12,24-25,28,30-31,33,35,40H,6-7,11,13-23H2,(H,47,52,55)
InChIKeyPWCNRKXUQMOEEU-UHFFFAOYSA-N
XLogP5.94
TPSA123.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.33
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022545
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
5-[4-[4-[4-[9-(3-chloro-4-isocyanophenoxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022800
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
5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022584
5-[4-[4-[2-[4-[3-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]ethynyl]piperidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022583
5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046021
3-chloro-5-[[8-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-2-carbonitrile
CID 170197460
5-[4-[(3aS,6aR)-5-[4-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046231
5-[4-[1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]oxypiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167417619
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]benzamide
CID 134414302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)C(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is PWCNRKXUQMOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN6O6/c1-46-38-12-9-32(25-37(38)45)57-33-22-30-6-7-31(23-33)51(30)44(56)26-2-4-27(5-3-26)49-18-20-50(21-19-49)28-14-16-48(17-15-28)29-8-10-34-36(24-29)42(54)40(41(34)53)35-11-13-39(52)47-43(35)55/h2-5,8-10,12,24-25,28,30-31,33,35,40H,6-7,11,13-23H2,(H,47,52,55).
What are the key properties of 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?
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 has a molecular weight of 789.33 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169022531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).