ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate

C19H22ClN3O2 — CID 156897173

IUPACethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCCOC(=O)CC1C2CC1CN(c1nc(Cl)c(C#N)c3c1CCC3)C2
InChIInChI=1S/C19H22ClN3O2/c1-2-25-17(24)7-15-11-6-12(15)10-23(9-11)19-14-5-3-4-13(14)16(8-21)18(20)22-19/h11-12,15H,2-7,9-10H2,1H3
InChIKeyLWBILYQIWDHCJF-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.12
Rot. Bonds4

About ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate

ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate (PubChem CID 156897173) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate
PubChem CID156897173
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nameethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCCOC(=O)CC1C2CC1CN(c1nc(Cl)c(C#N)c3c1CCC3)C2
InChIInChI=1S/C19H22ClN3O2/c1-2-25-17(24)7-15-11-6-12(15)10-23(9-11)19-14-5-3-4-13(14)16(8-21)18(20)22-19/h11-12,15H,2-7,9-10H2,1H3
InChIKeyLWBILYQIWDHCJF-UHFFFAOYSA-N
XLogP3.12
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate (CID 156897173) is ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate is CCOC(=O)CC1C2CC1CN(c1nc(Cl)c(C#N)c3c1CCC3)C2.
What is the InChIKey of ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The InChIKey is LWBILYQIWDHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-2-25-17(24)7-15-11-6-12(15)10-23(9-11)19-14-5-3-4-13(14)16(8-21)18(20)22-19/h11-12,15H,2-7,9-10H2,1H3.
What are the key properties of ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate has a molecular weight of 359.86 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)-3-azabicyclo[3.1.1]heptan-6-yl]acetate is sourced from PubChem (CID 156897173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).