methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate

C26H38N2O2 — CID 123431796

IUPACmethyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
SMILESCCCC1=C(c2ccccc2C)CCN2CC3CC(CCNC)C2C1(C(=O)OC)C3
InChIInChI=1S/C26H38N2O2/c1-5-8-23-22(21-10-7-6-9-18(21)2)12-14-28-17-19-15-20(11-13-27-3)24(28)26(23,16-19)25(29)30-4/h6-7,9-10,19-20,24,27H,5,8,11-17H2,1-4H3
InChIKeyXIWMOSRQEOCSOO-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.43
Rot. Bonds7

About methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate

methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate (PubChem CID 123431796) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
PubChem CID123431796
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Namemethyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate
SMILESCCCC1=C(c2ccccc2C)CCN2CC3CC(CCNC)C2C1(C(=O)OC)C3
InChIInChI=1S/C26H38N2O2/c1-5-8-23-22(21-10-7-6-9-18(21)2)12-14-28-17-19-15-20(11-13-27-3)24(28)26(23,16-19)25(29)30-4/h6-7,9-10,19-20,24,27H,5,8,11-17H2,1-4H3
InChIKeyXIWMOSRQEOCSOO-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate?
The IUPAC name of methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate (CID 123431796) is methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate.
What is the SMILES notation for methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate?
The canonical SMILES for methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate is CCCC1=C(c2ccccc2C)CCN2CC3CC(CCNC)C2C1(C(=O)OC)C3.
What is the InChIKey of methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate?
The InChIKey is XIWMOSRQEOCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-5-8-23-22(21-10-7-6-9-18(21)2)12-14-28-17-19-15-20(11-13-27-3)24(28)26(23,16-19)25(29)30-4/h6-7,9-10,19-20,24,27H,5,8,11-17H2,1-4H3.
What are the key properties of methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate?
methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate has a molecular weight of 410.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[2-(methylamino)ethyl]-6-(2-methylphenyl)-7-propyl-3-azatricyclo[6.3.1.03,9]dodec-6-ene-8-carboxylate is sourced from PubChem (CID 123431796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).