14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C22H20N2O2 — CID 53231531

IUPAC14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccccc2-c2ncc(OCCN3CCCC3)c3cccc1c23
InChIInChI=1S/C22H20N2O2/c25-22-16-7-2-1-6-15(16)21-20-17(8-5-9-18(20)22)19(14-23-21)26-13-12-24-10-3-4-11-24/h1-2,5-9,14H,3-4,10-13H2
InChIKeyAXICBACTWUBGMF-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.92
Rot. Bonds4

About 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 53231531) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID53231531
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccccc2-c2ncc(OCCN3CCCC3)c3cccc1c23
InChIInChI=1S/C22H20N2O2/c25-22-16-7-2-1-6-15(16)21-20-17(8-5-9-18(20)22)19(14-23-21)26-13-12-24-10-3-4-11-24/h1-2,5-9,14H,3-4,10-13H2
InChIKeyAXICBACTWUBGMF-UHFFFAOYSA-N
XLogP3.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 53231531) is 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is O=C1c2ccccc2-c2ncc(OCCN3CCCC3)c3cccc1c23.
What is the InChIKey of 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is AXICBACTWUBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c25-22-16-7-2-1-6-15(16)21-20-17(8-5-9-18(20)22)19(14-23-21)26-13-12-24-10-3-4-11-24/h1-2,5-9,14H,3-4,10-13H2.
What are the key properties of 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 344.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-pyrrolidin-1-ylethoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 53231531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).