2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide

C23H25N3O3 — CID 19747342

IUPAC2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide
SMILESCOCC(=O)N1CCC(=C2c3ccc(C(N)=O)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H25N3O3/c1-29-14-20(27)26-11-8-15(9-12-26)21-19-7-6-18(23(24)28)13-17(19)5-4-16-3-2-10-25-22(16)21/h2-3,6-7,10,13H,4-5,8-9,11-12,14H2,1H3,(H2,24,28)
InChIKeyGLTQANQGKOIBCQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.35
Rot. Bonds3

About 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide

2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide (PubChem CID 19747342) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide.

Molecular Properties

Compound Name2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide
PubChem CID19747342
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide
SMILESCOCC(=O)N1CCC(=C2c3ccc(C(N)=O)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H25N3O3/c1-29-14-20(27)26-11-8-15(9-12-26)21-19-7-6-18(23(24)28)13-17(19)5-4-16-3-2-10-25-22(16)21/h2-3,6-7,10,13H,4-5,8-9,11-12,14H2,1H3,(H2,24,28)
InChIKeyGLTQANQGKOIBCQ-UHFFFAOYSA-N
XLogP2.35
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide with MolForge

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Related Compounds

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
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
CID 89157201
CID 89157201
(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
CID 19747300
methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate
CID 18715440
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 18715431
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
methyl (2R)-2-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]amino]propanoate
CID 124649604
[2-[1-(2-aminoacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] propyl sulfate
CID 19747354
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide?
The IUPAC name of 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide (CID 19747342) is 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide.
What is the SMILES notation for 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide?
The canonical SMILES for 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide is COCC(=O)N1CCC(=C2c3ccc(C(N)=O)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide?
The InChIKey is GLTQANQGKOIBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-14-20(27)26-11-8-15(9-12-26)21-19-7-6-18(23(24)28)13-17(19)5-4-16-3-2-10-25-22(16)21/h2-3,6-7,10,13H,4-5,8-9,11-12,14H2,1H3,(H2,24,28).
What are the key properties of 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide?
2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxamide is sourced from PubChem (CID 19747342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).