(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane

C16H19N — CID 52952468

IUPAC(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane
SMILESC1[C@@H]2[C@H]1[C@@H]1C3C4[C@@H]5[C@@H]6C[C@@H]6[C@H]4C4(CNCC514)[C@H]32
InChIInChI=1S/C16H19N/c1-5-6(1)12-9-10-13-7-2-8(7)14(10)16(12)4-17-3-15(13,16)11(5)9/h5-14,17H,1-4H2/t5-,6+,7+,8-,9?,10?,11+,12-,13-,14+,15?,16?
InChIKeyQOLZMXFTTULWPW-WCYHELPGSA-N
MW225.33 g/mol
LogP1.60
Rot. Bonds

About (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane

(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane (PubChem CID 52952468) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane.

Molecular Properties

Compound Name(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane
PubChem CID52952468
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane
SMILESC1[C@@H]2[C@H]1[C@@H]1C3C4[C@@H]5[C@@H]6C[C@@H]6[C@H]4C4(CNCC514)[C@H]32
InChIInChI=1S/C16H19N/c1-5-6(1)12-9-10-13-7-2-8(7)14(10)16(12)4-17-3-15(13,16)11(5)9/h5-14,17H,1-4H2/t5-,6+,7+,8-,9?,10?,11+,12-,13-,14+,15?,16?
InChIKeyQOLZMXFTTULWPW-WCYHELPGSA-N
XLogP1.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane?
The IUPAC name of (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane (CID 52952468) is (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane.
What is the SMILES notation for (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane?
The canonical SMILES for (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane is C1[C@@H]2[C@H]1[C@@H]1C3C4[C@@H]5[C@@H]6C[C@@H]6[C@H]4C4(CNCC514)[C@H]32.
What is the InChIKey of (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane?
The InChIKey is QOLZMXFTTULWPW-WCYHELPGSA-N. The full InChI is InChI=1S/C16H19N/c1-5-6(1)12-9-10-13-7-2-8(7)14(10)16(12)4-17-3-15(13,16)11(5)9/h5-14,17H,1-4H2/t5-,6+,7+,8-,9?,10?,11+,12-,13-,14+,15?,16?.
What are the key properties of (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane?
(6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane has a molecular weight of 225.33 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9R,10S,13S,14R,16S,17R)-3-azaoctacyclo[8.7.0.01,5.05,13.06,11.07,9.012,17.014,16]heptadecane is sourced from PubChem (CID 52952468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).