4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

C25H27NO3 — CID 170898317

IUPAC4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccc(OCCCCCCCCCO)cc2-c2cccc3ccnc1c23
InChIInChI=1S/C25H27NO3/c27-15-6-4-2-1-3-5-7-16-29-19-11-12-21-22(17-19)20-10-8-9-18-13-14-26-24(23(18)20)25(21)28/h8-14,17,27H,1-7,15-16H2
InChIKeyBLOPQKZVJUWUBA-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.55
Rot. Bonds10

About 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (PubChem CID 170898317) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
PubChem CID170898317
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccc(OCCCCCCCCCO)cc2-c2cccc3ccnc1c23
InChIInChI=1S/C25H27NO3/c27-15-6-4-2-1-3-5-7-16-29-19-11-12-21-22(17-19)20-10-8-9-18-13-14-26-24(23(18)20)25(21)28/h8-14,17,27H,1-7,15-16H2
InChIKeyBLOPQKZVJUWUBA-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The IUPAC name of 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (CID 170898317) is 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is O=C1c2ccc(OCCCCCCCCCO)cc2-c2cccc3ccnc1c23.
What is the InChIKey of 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The InChIKey is BLOPQKZVJUWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c27-15-6-4-2-1-3-5-7-16-29-19-11-12-21-22(17-19)20-10-8-9-18-13-14-26-24(23(18)20)25(21)28/h8-14,17,27H,1-7,15-16H2.
What are the key properties of 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one has a molecular weight of 389.50 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-hydroxynonoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 170898317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).