methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate

C35H48N4O4 — CID 15528127

IUPACmethyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate
SMILESCCCCCCCc1ccc(C23NC(=O)N4CC(C(=O)OC)CN(C(=O)N2)C43c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C35H48N4O4/c1-4-6-8-10-12-14-26-16-20-29(21-17-26)34-35(30-22-18-27(19-23-30)15-13-11-9-7-5-2)38(32(41)36-34)24-28(31(40)43-3)25-39(35)33(42)37-34/h16-23,28H,4-15,24-25H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyASSMEYBGBNQOAW-UHFFFAOYSA-N
MW588.79 g/mol
LogP6.57
Rot. Bonds15

About methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate

methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate (PubChem CID 15528127) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate
PubChem CID15528127
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Namemethyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate
SMILESCCCCCCCc1ccc(C23NC(=O)N4CC(C(=O)OC)CN(C(=O)N2)C43c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C35H48N4O4/c1-4-6-8-10-12-14-26-16-20-29(21-17-26)34-35(30-22-18-27(19-23-30)15-13-11-9-7-5-2)38(32(41)36-34)24-28(31(40)43-3)25-39(35)33(42)37-34/h16-23,28H,4-15,24-25H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyASSMEYBGBNQOAW-UHFFFAOYSA-N
XLogP6.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate with MolForge

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Related Compounds

4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione
CID 15528126
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
methyl 4-hydroxy-4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 19986751
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
CID 156692939
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate?
The IUPAC name of methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate (CID 15528127) is methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate.
What is the SMILES notation for methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate?
The canonical SMILES for methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate is CCCCCCCc1ccc(C23NC(=O)N4CC(C(=O)OC)CN(C(=O)N2)C43c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate?
The InChIKey is ASSMEYBGBNQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-4-6-8-10-12-14-26-16-20-29(21-17-26)34-35(30-22-18-27(19-23-30)15-13-11-9-7-5-2)38(32(41)36-34)24-28(31(40)43-3)25-39(35)33(42)37-34/h16-23,28H,4-15,24-25H2,1-3H3,(H,36,41)(H,37,42).
What are the key properties of methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate?
methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate has a molecular weight of 588.79 g/mol, XLogP of 6.57, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,11-bis(4-heptylphenyl)-2,6-dioxo-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-9-carboxylate is sourced from PubChem (CID 15528127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).