12-[3-(diethylamino)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C23H24N2O2 — CID 52953211

IUPAC12-[3-(diethylamino)propoxy]-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)CCCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C23H24N2O2/c1-3-25(4-2)14-7-15-27-20-11-10-19-21-18(20)12-13-24-22(21)16-8-5-6-9-17(16)23(19)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyZDPSFZOJIPSGRF-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.56
Rot. Bonds7

About 12-[3-(diethylamino)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

12-[3-(diethylamino)propoxy]-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 52953211) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 12-[3-(diethylamino)propoxy]-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-[3-(diethylamino)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID52953211
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name12-[3-(diethylamino)propoxy]-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)CCCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C23H24N2O2/c1-3-25(4-2)14-7-15-27-20-11-10-19-21-18(20)12-13-24-22(21)16-8-5-6-9-17(16)23(19)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyZDPSFZOJIPSGRF-UHFFFAOYSA-N
XLogP4.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[3-(diethylamino)propoxy]-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-[3-(diethylamino)propoxy]-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-[3-(diethylamino)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 52953211) is 12-[3-(diethylamino)propoxy]-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-[3-(diethylamino)propoxy]-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-[3-(diethylamino)propoxy]-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)CCCOc1ccc2c3c(nccc13)-c1ccccc1C2=O.
What is the InChIKey of 12-[3-(diethylamino)propoxy]-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 ZDPSFZOJIPSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-3-25(4-2)14-7-15-27-20-11-10-19-21-18(20)12-13-24-22(21)16-8-5-6-9-17(16)23(19)26/h5-6,8-13H,3-4,7,14-15H2,1-2H3.
What are the key properties of 12-[3-(diethylamino)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
12-[3-(diethylamino)propoxy]-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 360.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(diethylamino)propoxy]-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 52953211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).