(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile

C16H25N3 — CID 15939833

IUPAC(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESN#C[C@H]1CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3
InChIInChI=1S/C16H25N3/c17-9-14-4-3-6-16-12-8-13(11-19(14)16)15-5-1-2-7-18(15)10-12/h12-16H,1-8,10-11H2/t12-,13-,14+,15-,16+/m0/s1
InChIKeyTWBHJFMTKLTHGH-ARKGTOAJSA-N
MW259.40 g/mol
LogP2.24
Rot. Bonds

About (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile

(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (PubChem CID 15939833) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.

Molecular Properties

Compound Name(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
PubChem CID15939833
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESN#C[C@H]1CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3
InChIInChI=1S/C16H25N3/c17-9-14-4-3-6-16-12-8-13(11-19(14)16)15-5-1-2-7-18(15)10-12/h12-16H,1-8,10-11H2/t12-,13-,14+,15-,16+/m0/s1
InChIKeyTWBHJFMTKLTHGH-ARKGTOAJSA-N
XLogP2.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The IUPAC name of (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (CID 15939833) is (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.
What is the SMILES notation for (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The canonical SMILES for (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is N#C[C@H]1CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3.
What is the InChIKey of (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The InChIKey is TWBHJFMTKLTHGH-ARKGTOAJSA-N. The full InChI is InChI=1S/C16H25N3/c17-9-14-4-3-6-16-12-8-13(11-19(14)16)15-5-1-2-7-18(15)10-12/h12-16H,1-8,10-11H2/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
(1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile has a molecular weight of 259.40 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is sourced from PubChem (CID 15939833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).