ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C22H23ClN2O2 — CID 59047051

IUPACethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O2/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/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3
InChIKeyZORGYPXITGWTSB-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.75
Rot. Bonds2

About ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59047051) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59047051
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O2/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/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3
InChIKeyZORGYPXITGWTSB-UHFFFAOYSA-N
XLogP4.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59047051) is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZORGYPXITGWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/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/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3.
What are the key properties of ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59047051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).