2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

C23H26N2O2 — CID 54538468

IUPAC2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26N2O2/c1-16-5-8-20-19(14-16)7-6-18-4-3-11-24-23(18)22(20)17-9-12-25(13-10-17)21(26)15-27-2/h3-5,8,11,14H,6-7,9-10,12-13,15H2,1-2H3
InChIKeyZBLBSQYGWCXBDB-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.56
Rot. Bonds2

About 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 54538468) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID54538468
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26N2O2/c1-16-5-8-20-19(14-16)7-6-18-4-3-11-24-23(18)22(20)17-9-12-25(13-10-17)21(26)15-27-2/h3-5,8,11,14H,6-7,9-10,12-13,15H2,1-2H3
InChIKeyZBLBSQYGWCXBDB-UHFFFAOYSA-N
XLogP3.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 54538468) is 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is COCC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is ZBLBSQYGWCXBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16-5-8-20-19(14-16)7-6-18-4-3-11-24-23(18)22(20)17-9-12-25(13-10-17)21(26)15-27-2/h3-5,8,11,14H,6-7,9-10,12-13,15H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 54538468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).