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

C16H26N2 — CID 134889394

IUPAC(1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC[C@]12N=N[C@](CC)([C@@H]3[C@H]4CC[C@H](C4)[C@@H]31)C2(C)C
InChIInChI=1S/C16H26N2/c1-5-15-12-10-7-8-11(9-10)13(12)16(6-2,18-17-15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-,15+,16-
InChIKeyYFQKPGABLKNXJJ-JKUBHESRSA-N
MW246.40 g/mol
LogP4.45
Rot. Bonds2

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

(1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 134889394) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID134889394
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCC[C@]12N=N[C@](CC)([C@@H]3[C@H]4CC[C@H](C4)[C@@H]31)C2(C)C
InChIInChI=1S/C16H26N2/c1-5-15-12-10-7-8-11(9-10)13(12)16(6-2,18-17-15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-,15+,16-
InChIKeyYFQKPGABLKNXJJ-JKUBHESRSA-N
XLogP4.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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1-ethyl-1-methyl-3-(2-methylcyclopropyl)cyclobutane
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9-methylpentacyclo[6.2.1.13,6.01,9.02,7]dodecane
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9-methylhexacyclo[6.4.1.13,6.01,11.02,7.08,10]tetradecane
CID 91101429
dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
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(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
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(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
CID 169451108
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
CID 144582460
ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10756080

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 134889394) is (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CC[C@]12N=N[C@](CC)([C@@H]3[C@H]4CC[C@H](C4)[C@@H]31)C2(C)C.
What is the InChIKey of (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is YFQKPGABLKNXJJ-JKUBHESRSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-15-12-10-7-8-11(9-10)13(12)16(6-2,18-17-15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-,15+,16-.
What are the key properties of (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 246.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7R,8S)-3,6-diethyl-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 134889394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).