methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate

C28H30N2O2 — CID 89474829

IUPACmethyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1
InChIInChI=1S/C28H30N2O2/c1-32-28(31)24-10-6-7-21(19-24)20-29-15-17-30(18-16-29)27-25-11-4-2-8-22(25)13-14-23-9-3-5-12-26(23)27/h2-12,19,27H,13-18,20H2,1H3
InChIKeyQGTCZURCAOQRRW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.48
Rot. Bonds4

About methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate

methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate (PubChem CID 89474829) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
PubChem CID89474829
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Namemethyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1
InChIInChI=1S/C28H30N2O2/c1-32-28(31)24-10-6-7-21(19-24)20-29-15-17-30(18-16-29)27-25-11-4-2-8-22(25)13-14-23-9-3-5-12-26(23)27/h2-12,19,27H,13-18,20H2,1H3
InChIKeyQGTCZURCAOQRRW-UHFFFAOYSA-N
XLogP4.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

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ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
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methyl 3-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
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methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 134011276
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate
CID 19423543
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
9-ethyl-3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]carbazole
CID 72548879

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate (CID 89474829) is methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is QGTCZURCAOQRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-32-28(31)24-10-6-7-21(19-24)20-29-15-17-30(18-16-29)27-25-11-4-2-8-22(25)13-14-23-9-3-5-12-26(23)27/h2-12,19,27H,13-18,20H2,1H3.
What are the key properties of methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 426.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 89474829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).