CID 89157201

C22H23ClN2O2Se — CID 89157201

IUPAC—
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.[Se]
InChIInChI=1S/C22H23ClN2O2.Se/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3;
InChIKeyWEPOZSOVXKMILH-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.51
Rot. Bonds1

About CID 89157201

CID 89157201 (PubChem CID 89157201) has the molecular formula C22H23ClN2O2Se and a molecular weight of 461.85 g/mol.

Molecular Properties

Compound NameCID 89157201
PubChem CID89157201
Molecular FormulaC22H23ClN2O2Se
Molecular Weight461.85 g/mol
Exact Mass462.06
IUPAC Name—
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.[Se]
InChIInChI=1S/C22H23ClN2O2.Se/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3;
InChIKeyWEPOZSOVXKMILH-UHFFFAOYSA-N
XLogP4.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl formate
CID 174750636
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
hexyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337330
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718
pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271657
5-(diethylamino)pentyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271565
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 118729362
ethyl 4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 11795294
ethyl 4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 10739603

Frequently Asked Questions

What is the IUPAC name of CID 89157201?
The IUPAC name of CID 89157201 (CID 89157201) is not available.
What is the SMILES notation for CID 89157201?
The canonical SMILES for CID 89157201 is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.[Se].
What is the InChIKey of CID 89157201?
The InChIKey is WEPOZSOVXKMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.Se/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20;/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3;.
What are the key properties of CID 89157201?
CID 89157201 has a molecular weight of 461.85 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89157201 is sourced from PubChem (CID 89157201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).