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

C17H27N3 — CID 15939834

IUPAC(1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3
InChIInChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/t13-,14-,15-,16+,17+/m0/s1
InChIKeyXKKGLNOYAQEDEN-SMLCLMEVSA-N
MW273.42 g/mol
LogP2.63
Rot. Bonds

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

(1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (PubChem CID 15939834) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.

Molecular Properties

Compound Name(1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
PubChem CID15939834
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile
SMILESC[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3
InChIInChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/t13-,14-,15-,16+,17+/m0/s1
InChIKeyXKKGLNOYAQEDEN-SMLCLMEVSA-N
XLogP2.63
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sparteine
CID 644020
(+)-Sparteine
CID 7014
(7S,7aS,14S,14aS)-Dodecahydro-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine
CID 168213
Genisteine
CID 92759
Sparteine non-stereo
CID 3966
Lupinidine
CID 6452127
7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7alpha,7abeta,14alpha,14abeta)]-
CID 1774551
(+)-Spartein Surrogate
CID 566851
rel-(1R,5S,11aS)-Decahydro-3-methyl-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine
CID 11159879
Dodecahydro-7,14-methano-dipyrido[1,2-a;1'',2''-e][1,5]diazocine
CID 70960031
alpha-Isosparteine
CID 15939859
(1S,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane
CID 52951065

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The IUPAC name of (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile (CID 15939834) is (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile.
What is the SMILES notation for (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The canonical SMILES for (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is C[C@]1(C#N)CCC[C@@H]2[C@H]3C[C@@H](CN21)[C@@H]1CCCCN1C3.
What is the InChIKey of (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
The InChIKey is XKKGLNOYAQEDEN-SMLCLMEVSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(12-18)7-4-6-16-13-9-14(11-20(16)17)15-5-2-3-8-19(15)10-13/h13-16H,2-11H2,1H3/t13-,14-,15-,16+,17+/m0/s1.
What are the key properties of (1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile?
(1S,2R,6R,9S,10S)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 2.63, 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)-6-methyl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6-carbonitrile is sourced from PubChem (CID 15939834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).