ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate

C22H24N2O4 — CID 119068596

IUPACethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1cccc(C(=O)N2CCC3(CCO3)CC2)c1
InChIInChI=1S/C22H24N2O4/c1-2-27-21(26)18-7-4-11-23-19(18)16-5-3-6-17(15-16)20(25)24-12-8-22(9-13-24)10-14-28-22/h3-7,11,15H,2,8-10,12-14H2,1H3
InChIKeyBIDOXIUJZZSOHQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate

ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate (PubChem CID 119068596) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate
PubChem CID119068596
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1cccc(C(=O)N2CCC3(CCO3)CC2)c1
InChIInChI=1S/C22H24N2O4/c1-2-27-21(26)18-7-4-11-23-19(18)16-5-3-6-17(15-16)20(25)24-12-8-22(9-13-24)10-14-28-22/h3-7,11,15H,2,8-10,12-14H2,1H3
InChIKeyBIDOXIUJZZSOHQ-UHFFFAOYSA-N
XLogP3.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate (CID 119068596) is ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1cccc(C(=O)N2CCC3(CCO3)CC2)c1.
What is the InChIKey of ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate?
The InChIKey is BIDOXIUJZZSOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-27-21(26)18-7-4-11-23-19(18)16-5-3-6-17(15-16)20(25)24-12-8-22(9-13-24)10-14-28-22/h3-7,11,15H,2,8-10,12-14H2,1H3.
What are the key properties of ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate?
ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 119068596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).