[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

C38H66N6O2 — CID 155561548

IUPAC[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)O[C@H](C)CCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23
InChIInChI=1S/C38H66N6O2/c1-5-6-7-8-9-10-14-17-30-25-33-21-22-34-35(28(4)40-38(42-30)44(33)34)36(45)46-27(3)16-13-11-12-15-18-29-24-32-20-19-31-23-26(2)39-37(41-29)43(31)32/h26-35H,5-25H2,1-4H3,(H,39,41)(H,40,42)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35?/m0/s1
InChIKeyAVYBPQBSHLBFNL-DJNKYUNXSA-N
MW638.99 g/mol
LogP7.31
Rot. Bonds17

About [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (PubChem CID 155561548) has the molecular formula C38H66N6O2 and a molecular weight of 638.99 g/mol. Its IUPAC name is [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.

Molecular Properties

Compound Name[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
PubChem CID155561548
Molecular FormulaC38H66N6O2
Molecular Weight638.99 g/mol
Exact Mass638.52
IUPAC Name[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)O[C@H](C)CCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23
InChIInChI=1S/C38H66N6O2/c1-5-6-7-8-9-10-14-17-30-25-33-21-22-34-35(28(4)40-38(42-30)44(33)34)36(45)46-27(3)16-13-11-12-15-18-29-24-32-20-19-31-23-26(2)39-37(41-29)43(31)32/h26-35H,5-25H2,1-4H3,(H,39,41)(H,40,42)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35?/m0/s1
InChIKeyAVYBPQBSHLBFNL-DJNKYUNXSA-N
XLogP7.31
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The IUPAC name of [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (CID 155561548) is [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.
What is the SMILES notation for [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The canonical SMILES for [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)O[C@H](C)CCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23.
What is the InChIKey of [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The InChIKey is AVYBPQBSHLBFNL-DJNKYUNXSA-N. The full InChI is InChI=1S/C38H66N6O2/c1-5-6-7-8-9-10-14-17-30-25-33-21-22-34-35(28(4)40-38(42-30)44(33)34)36(45)46-27(3)16-13-11-12-15-18-29-24-32-20-19-31-23-26(2)39-37(41-29)43(31)32/h26-35H,5-25H2,1-4H3,(H,39,41)(H,40,42)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35?/m0/s1.
What are the key properties of [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate has a molecular weight of 638.99 g/mol, XLogP of 7.31, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is sourced from PubChem (CID 155561548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).