1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol

C18H25N3O — CID 90006533

IUPAC1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol
SMILESOC1(c2ccc3c4c2N2CCCC2CN4CCNC3)CCC1
InChIInChI=1S/C18H25N3O/c22-18(6-2-7-18)15-5-4-13-11-19-8-10-20-12-14-3-1-9-21(14)17(15)16(13)20/h4-5,14,19,22H,1-3,6-12H2
InChIKeySOISQIDNUJKPNU-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.95
Rot. Bonds1

About 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol

1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol (PubChem CID 90006533) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol
PubChem CID90006533
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol
SMILESOC1(c2ccc3c4c2N2CCCC2CN4CCNC3)CCC1
InChIInChI=1S/C18H25N3O/c22-18(6-2-7-18)15-5-4-13-11-19-8-10-20-12-14-3-1-9-21(14)17(15)16(13)20/h4-5,14,19,22H,1-3,6-12H2
InChIKeySOISQIDNUJKPNU-UHFFFAOYSA-N
XLogP1.95
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol?
The IUPAC name of 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol (CID 90006533) is 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol.
What is the SMILES notation for 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol?
The canonical SMILES for 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol is OC1(c2ccc3c4c2N2CCCC2CN4CCNC3)CCC1.
What is the InChIKey of 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol?
The InChIKey is SOISQIDNUJKPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c22-18(6-2-7-18)15-5-4-13-11-19-8-10-20-12-14-3-1-9-21(14)17(15)16(13)20/h4-5,14,19,22H,1-3,6-12H2.
What are the key properties of 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol?
1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol has a molecular weight of 299.42 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,10,16-triazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl)cyclobutan-1-ol is sourced from PubChem (CID 90006533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).