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

C21H22N2O2 — CID 18715440

IUPACmethyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIInChI=1S/C21H22N2O2/c1-25-21(24)17-6-7-18-16(13-17)5-4-15-3-2-10-23-20(15)19(18)14-8-11-22-12-9-14/h2-3,6-7,10,13,22H,4-5,8-9,11-12H2,1H3
InChIKeySTLFXEVKHSIPOX-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.15
Rot. Bonds1

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

methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate (PubChem CID 18715440) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate
PubChem CID18715440
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namemethyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIInChI=1S/C21H22N2O2/c1-25-21(24)17-6-7-18-16(13-17)5-4-15-3-2-10-23-20(15)19(18)14-8-11-22-12-9-14/h2-3,6-7,10,13,22H,4-5,8-9,11-12H2,1H3
InChIKeySTLFXEVKHSIPOX-UHFFFAOYSA-N
XLogP3.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
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 6-[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]hexanoate
CID 178031502
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
CID 89157201
CID 89157201
(2,5-dioxopyrrolidin-1-yl) 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 118729362
S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 20692638
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
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
[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]-(4-nitrophenyl)methanone
CID 163956633

Frequently Asked Questions

What is the IUPAC name of methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate?
The IUPAC name of 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) is methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate.
What is the SMILES notation for methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate?
The canonical SMILES for methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate is COC(=O)c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1.
What is the InChIKey of methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate?
The InChIKey is STLFXEVKHSIPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-25-21(24)17-6-7-18-16(13-17)5-4-15-3-2-10-23-20(15)19(18)14-8-11-22-12-9-14/h2-3,6-7,10,13,22H,4-5,8-9,11-12H2,1H3.
What are the key properties of methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate?
methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate is sourced from PubChem (CID 18715440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).