(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene

C16H22N2 — CID 11869187

IUPAC(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene
SMILESC1C[C@H]2C[C@@H]1[C@H]1C3N=NC([C@H]21)[C@H]1[C@H]2CC[C@H](C2)[C@@H]31
InChIInChI=1S/C16H22N2/c1-2-8-5-7(1)11-12(8)16-14-10-4-3-9(6-10)13(14)15(11)17-18-16/h7-16H,1-6H2/t7-,8+,9-,10+,11-,12-,13-,14+,15?,16?/m1/s1
InChIKeyCCSVCVPORNVFLO-WVJSVOLVSA-N
MW242.37 g/mol
LogP3.53
Rot. Bonds

About (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene

(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene (PubChem CID 11869187) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene.

Molecular Properties

Compound Name(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene
PubChem CID11869187
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene
SMILESC1C[C@H]2C[C@@H]1[C@H]1C3N=NC([C@H]21)[C@H]1[C@H]2CC[C@H](C2)[C@@H]31
InChIInChI=1S/C16H22N2/c1-2-8-5-7(1)11-12(8)16-14-10-4-3-9(6-10)13(14)15(11)17-18-16/h7-16H,1-6H2/t7-,8+,9-,10+,11-,12-,13-,14+,15?,16?/m1/s1
InChIKeyCCSVCVPORNVFLO-WVJSVOLVSA-N
XLogP3.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene with MolForge

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Related Compounds

(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
(3R,5R,8S,12R,17S,19S,22S,23S,24R,29S,32R)-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriacontane
CID 58820692
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 13222111
tetracyclo[10.2.1.05,14.08,13]pentadecane
CID 13164121
octacyclo[17.7.1.04,25.07,24.010,23.013,22.015,20.021,26]heptacosane
CID 101255308
pentacyclo[13.3.1.05,18.08,17.011,16]nonadecane
CID 59725363
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
3-cyclopropylbicyclo[2.2.1]heptan-2-ol
CID 123278941

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene?
The IUPAC name of (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene (CID 11869187) is (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene.
What is the SMILES notation for (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene?
The canonical SMILES for (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene is C1C[C@H]2C[C@@H]1[C@H]1C3N=NC([C@H]21)[C@H]1[C@H]2CC[C@H](C2)[C@@H]31.
What is the InChIKey of (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene?
The InChIKey is CCSVCVPORNVFLO-WVJSVOLVSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-8-5-7(1)11-12(8)16-14-10-4-3-9(6-10)13(14)15(11)17-18-16/h7-16H,1-6H2/t7-,8+,9-,10+,11-,12-,13-,14+,15?,16?/m1/s1.
What are the key properties of (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene?
(2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene has a molecular weight of 242.37 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,7R,9R,10R,13S,14R)-15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene is sourced from PubChem (CID 11869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).