7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]

C35H36N4O8 — CID 134462458

IUPAC7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]
SMILESCOc1ccc2c(c1)/N=C\Nc1cc(OC)ccc1OCC1(CO2)COc2ccc(OC)cc2/N=C/Nc2cc(OC)ccc2OC1
InChIInChI=1S/C35H36N4O8/c1-40-23-5-9-31-27(13-23)36-21-37-28-14-24(41-2)6-10-32(28)45-18-35(17-44-31)19-46-33-11-7-25(42-3)15-29(33)38-22-39-30-16-26(43-4)8-12-34(30)47-20-35/h5-16,21-22H,17-20H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyOHJNUUCIUZSENY-UHFFFAOYSA-N
MW640.69 g/mol
LogP6.49
Rot. Bonds4

About 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]

7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] (PubChem CID 134462458) has the molecular formula C35H36N4O8 and a molecular weight of 640.69 g/mol. Its IUPAC name is 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene].

Molecular Properties

Compound Name7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]
PubChem CID134462458
Molecular FormulaC35H36N4O8
Molecular Weight640.69 g/mol
Exact Mass640.25
IUPAC Name7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]
SMILESCOc1ccc2c(c1)/N=C\Nc1cc(OC)ccc1OCC1(CO2)COc2ccc(OC)cc2/N=C/Nc2cc(OC)ccc2OC1
InChIInChI=1S/C35H36N4O8/c1-40-23-5-9-31-27(13-23)36-21-37-28-14-24(41-2)6-10-32(28)45-18-35(17-44-31)19-46-33-11-7-25(42-3)15-29(33)38-22-39-30-16-26(43-4)8-12-34(30)47-20-35/h5-16,21-22H,17-20H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyOHJNUUCIUZSENY-UHFFFAOYSA-N
XLogP6.49
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] with MolForge

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Related Compounds

7,7'-dimethoxy-19,19'-dimethyl-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,3,5(10),6,8,17,19-octaene];13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene]
CID 159786648
7,18,26,37-tetramethoxy-11,14,30,33-tetraoxa-2,4,21,23-tetrazapentacyclo[32.4.0.05,10.015,20.024,29]octatriaconta-1(34),2,3,5(10),6,8,15(20),16,18,21,22,24(29),25,27,35,37-hexadecaene
CID 163567046
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048
8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099862
8-methoxy-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
CID 117246836
6-methoxy-3,4-dihydro-1,4-benzoxazin-2-one
CID 84656764
(4Z)-8-methoxy-3,3-dimethyl-2,6-dihydro-1-benzoxocine
CID 143056811
2-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetonitrile
CID 84620166
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
5-methoxy-1,3-benzothiazole 1-oxide
CID 139606231
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762

Frequently Asked Questions

What is the IUPAC name of 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]?
The IUPAC name of 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] (CID 134462458) is 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene].
What is the SMILES notation for 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]?
The canonical SMILES for 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] is COc1ccc2c(c1)/N=C\Nc1cc(OC)ccc1OCC1(CO2)COc2ccc(OC)cc2/N=C/Nc2cc(OC)ccc2OC1.
What is the InChIKey of 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]?
The InChIKey is OHJNUUCIUZSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O8/c1-40-23-5-9-31-27(13-23)36-21-37-28-14-24(41-2)6-10-32(28)45-18-35(17-44-31)19-46-33-11-7-25(42-3)15-29(33)38-22-39-30-16-26(43-4)8-12-34(30)47-20-35/h5-16,21-22H,17-20H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene]?
7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] has a molecular weight of 640.69 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7',19,19'-tetramethoxy-13,13'-spirobi[11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(16),2,5(10),6,8,17,19-heptaene] is sourced from PubChem (CID 134462458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).