12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C22H22N2O2 — CID 53231655

IUPAC12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCCN(CC)CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C22H22N2O2/c1-3-24(4-2)13-14-26-19-10-9-18-20-17(19)11-12-23-21(20)15-7-5-6-8-16(15)22(18)25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCNPWXPJDNUFTRA-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.17
Rot. Bonds6

About 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (PubChem CID 53231655) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID53231655
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCCN(CC)CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C22H22N2O2/c1-3-24(4-2)13-14-26-19-10-9-18-20-17(19)11-12-23-21(20)15-7-5-6-8-16(15)22(18)25/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCNPWXPJDNUFTRA-UHFFFAOYSA-N
XLogP4.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The IUPAC name of 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 53231655) is 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is CCN(CC)CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O.
What is the InChIKey of 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The InChIKey is CNPWXPJDNUFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-24(4-2)13-14-26-19-10-9-18-20-17(19)11-12-23-21(20)15-7-5-6-8-16(15)22(18)25/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one has a molecular weight of 346.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(diethylamino)ethoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 53231655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).