(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate

C28H31NO6 — CID 70694307

IUPAC(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(OC(=O)C3CCCCC3)c(OC)cc3ccnc(c13)CC2
InChIInChI=1S/C28H31NO6/c1-31-20-15-18-12-13-29-19-11-10-17-14-21(32-2)26(33-3)27(34-4)23(17)24(22(18)19)25(20)35-28(30)16-8-6-5-7-9-16/h12-16H,5-11H2,1-4H3
InChIKeyVKASMANXACGVGZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.52
Rot. Bonds6

About (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate

(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate (PubChem CID 70694307) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate
PubChem CID70694307
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(OC(=O)C3CCCCC3)c(OC)cc3ccnc(c13)CC2
InChIInChI=1S/C28H31NO6/c1-31-20-15-18-12-13-29-19-11-10-17-14-21(32-2)26(33-3)27(34-4)23(17)24(22(18)19)25(20)35-28(30)16-8-6-5-7-9-16/h12-16H,5-11H2,1-4H3
InChIKeyVKASMANXACGVGZ-UHFFFAOYSA-N
XLogP5.52
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate?
The IUPAC name of (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate (CID 70694307) is (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate.
What is the SMILES notation for (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate?
The canonical SMILES for (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate is COc1cc2c(c(OC)c1OC)-c1c(OC(=O)C3CCCCC3)c(OC)cc3ccnc(c13)CC2.
What is the InChIKey of (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate?
The InChIKey is VKASMANXACGVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-31-20-15-18-12-13-29-19-11-10-17-14-21(32-2)26(33-3)27(34-4)23(17)24(22(18)19)25(20)35-28(30)16-8-6-5-7-9-16/h12-16H,5-11H2,1-4H3.
What are the key properties of (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate?
(3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,16-tetramethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,10,12,14,16-octaen-17-yl) cyclohexanecarboxylate is sourced from PubChem (CID 70694307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).