(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile

C14H20N6 — CID 15189470

IUPAC(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)N2CCCN3CCN4CCCN1[C@@H]4[C@H]32
InChIInChI=1S/C14H20N6/c15-9-11-12(10-16)20-6-2-4-18-8-7-17-3-1-5-19(11)13(17)14(18)20/h11-14H,1-8H2/t11-,12-,13-,14-/m1/s1
InChIKeyJTYRPXHUWBGCOL-AAVRWANBSA-N
MW272.36 g/mol
LogP-0.53
Rot. Bonds

About (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile

(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile (PubChem CID 15189470) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile.

Molecular Properties

Compound Name(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile
PubChem CID15189470
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)N2CCCN3CCN4CCCN1[C@@H]4[C@H]32
InChIInChI=1S/C14H20N6/c15-9-11-12(10-16)20-6-2-4-18-8-7-17-3-1-5-19(11)13(17)14(18)20/h11-14H,1-8H2/t11-,12-,13-,14-/m1/s1
InChIKeyJTYRPXHUWBGCOL-AAVRWANBSA-N
XLogP-0.53
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile with MolForge

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Related Compounds

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methane;oxaldehyde;1,4,8,11-tetrazacyclotetradecane;1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile?
The IUPAC name of (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile (CID 15189470) is (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile.
What is the SMILES notation for (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile?
The canonical SMILES for (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile is N#C[C@@H]1[C@@H](C#N)N2CCCN3CCN4CCCN1[C@@H]4[C@H]32.
What is the InChIKey of (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile?
The InChIKey is JTYRPXHUWBGCOL-AAVRWANBSA-N. The full InChI is InChI=1S/C14H20N6/c15-9-11-12(10-16)20-6-2-4-18-8-7-17-3-1-5-19(11)13(17)14(18)20/h11-14H,1-8H2/t11-,12-,13-,14-/m1/s1.
What are the key properties of (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile?
(2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile has a molecular weight of 272.36 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,15R,16R)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecane-2,3-dicarbonitrile is sourced from PubChem (CID 15189470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).