(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane

C14H30N6 — CID 139196341

IUPAC(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane
SMILESC[C@@H]1NCN2CCN(CCN3CCN(CN[C@H]1C)C3)C2
InChIInChI=1S/C14H30N6/c1-13-14(2)16-10-20-8-6-18(12-20)4-3-17-5-7-19(11-17)9-15-13/h13-16H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHPDZKJMMEFDOAI-KBPBESRZSA-N
MW282.44 g/mol
LogP-0.98
Rot. Bonds

About (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane

(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane (PubChem CID 139196341) has the molecular formula C14H30N6 and a molecular weight of 282.44 g/mol. Its IUPAC name is (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane.

Molecular Properties

Compound Name(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane
PubChem CID139196341
Molecular FormulaC14H30N6
Molecular Weight282.44 g/mol
Exact Mass282.25
IUPAC Name(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane
SMILESC[C@@H]1NCN2CCN(CCN3CCN(CN[C@H]1C)C3)C2
InChIInChI=1S/C14H30N6/c1-13-14(2)16-10-20-8-6-18(12-20)4-3-17-5-7-19(11-17)9-15-13/h13-16H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHPDZKJMMEFDOAI-KBPBESRZSA-N
XLogP-0.98
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane?
The IUPAC name of (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane (CID 139196341) is (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane.
What is the SMILES notation for (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane?
The canonical SMILES for (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane is C[C@@H]1NCN2CCN(CCN3CCN(CN[C@H]1C)C3)C2.
What is the InChIKey of (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane?
The InChIKey is HPDZKJMMEFDOAI-KBPBESRZSA-N. The full InChI is InChI=1S/C14H30N6/c1-13-14(2)16-10-20-8-6-18(12-20)4-3-17-5-7-19(11-17)9-15-13/h13-16H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane?
(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane has a molecular weight of 282.44 g/mol, XLogP of -0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane is sourced from PubChem (CID 139196341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).