(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C12H18N2 — CID 13222111

IUPAC(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC1(C)[C@@H]2N=N[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C12H18N2/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(12)14-13-10/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11-
InChIKeyHZUFYUSAIKZXNE-MXULBQIISA-N
MW190.29 g/mol
LogP2.89
Rot. Bonds

About (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene

(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 13222111) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID13222111
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC1(C)[C@@H]2N=N[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C12H18N2/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(12)14-13-10/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11-
InChIKeyHZUFYUSAIKZXNE-MXULBQIISA-N
XLogP2.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
CID 134980447
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
(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
5-(3,3-dimethylcyclobutyl)bicyclo[2.1.1]hexane
CID 143329960
12,12-dimethyl-10,11-diazatricyclo[7.2.1.02,8]dodec-10-ene
CID 572172
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
11,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 123292612
(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
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940
6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123857656
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
3,3,10,10-tetramethyltricyclo[3.2.2.12,4]decane
CID 91390077

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 13222111) is (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CC1(C)[C@@H]2N=N[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is HZUFYUSAIKZXNE-MXULBQIISA-N. The full InChI is InChI=1S/C12H18N2/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(12)14-13-10/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11-.
What are the key properties of (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 190.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 13222111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).