3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol

C16H20N2O — CID 12868132

IUPAC3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol
SMILESOC1C2CCC3C1NCCC31c3ccccc3NC21
InChIInChI=1S/C16H20N2O/c19-14-9-5-6-11-13(14)17-8-7-16(11)10-3-1-2-4-12(10)18-15(9)16/h1-4,9,11,13-15,17-19H,5-8H2
InChIKeyKIBBOZTVFHQUPY-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.48
Rot. Bonds

About 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol

3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol (PubChem CID 12868132) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol.

Molecular Properties

Compound Name3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol
PubChem CID12868132
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol
SMILESOC1C2CCC3C1NCCC31c3ccccc3NC21
InChIInChI=1S/C16H20N2O/c19-14-9-5-6-11-13(14)17-8-7-16(11)10-3-1-2-4-12(10)18-15(9)16/h1-4,9,11,13-15,17-19H,5-8H2
InChIKeyKIBBOZTVFHQUPY-UHFFFAOYSA-N
XLogP1.48
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol?
The IUPAC name of 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol (CID 12868132) is 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol.
What is the SMILES notation for 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol?
The canonical SMILES for 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol is OC1C2CCC3C1NCCC31c3ccccc3NC21.
What is the InChIKey of 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol?
The InChIKey is KIBBOZTVFHQUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c19-14-9-5-6-11-13(14)17-8-7-16(11)10-3-1-2-4-12(10)18-15(9)16/h1-4,9,11,13-15,17-19H,5-8H2.
What are the key properties of 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol?
3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol has a molecular weight of 256.35 g/mol, XLogP of 1.48, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-18-ol is sourced from PubChem (CID 12868132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).