[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate

C73H80N4O12 — CID 91327557

IUPAC[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
SMILESCCC(OC=O)(ON(Cc1ccccc1)Cc1ccccc1)C(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C73H80N4O12/c1-5-69(82-57-78,86-74(49-61-33-17-9-18-34-61)50-62-35-19-10-20-36-62)73(70(6-2,83-58-79)87-75(51-63-37-21-11-22-38-63)52-64-39-23-12-24-40-64,71(7-3,84-59-80)88-76(53-65-41-25-13-26-42-65)54-66-43-27-14-28-44-66)72(8-4,85-60-81)89-77(55-67-45-29-15-30-46-67)56-68-47-31-16-32-48-68/h9-48,57-60H,5-8,49-56H2,1-4H3
InChIKeyGQWREERWGKJHSQ-UHFFFAOYSA-N
MW1205.46 g/mol
LogP13.63
Rot. Bonds40

About [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate

[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate (PubChem CID 91327557) has the molecular formula C73H80N4O12 and a molecular weight of 1205.46 g/mol. Its IUPAC name is [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate.

Molecular Properties

Compound Name[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
PubChem CID91327557
Molecular FormulaC73H80N4O12
Molecular Weight1205.46 g/mol
Exact Mass1204.58
IUPAC Name[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
SMILESCCC(OC=O)(ON(Cc1ccccc1)Cc1ccccc1)C(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C73H80N4O12/c1-5-69(82-57-78,86-74(49-61-33-17-9-18-34-61)50-62-35-19-10-20-36-62)73(70(6-2,83-58-79)87-75(51-63-37-21-11-22-38-63)52-64-39-23-12-24-40-64,71(7-3,84-59-80)88-76(53-65-41-25-13-26-42-65)54-66-43-27-14-28-44-66)72(8-4,85-60-81)89-77(55-67-45-29-15-30-46-67)56-68-47-31-16-32-48-68/h9-48,57-60H,5-8,49-56H2,1-4H3
InChIKeyGQWREERWGKJHSQ-UHFFFAOYSA-N
XLogP13.63
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The IUPAC name of [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate (CID 91327557) is [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate.
What is the SMILES notation for [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The canonical SMILES for [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate is CCC(OC=O)(ON(Cc1ccccc1)Cc1ccccc1)C(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)(C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1)C(CC)(OC=O)ON(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The InChIKey is GQWREERWGKJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80N4O12/c1-5-69(82-57-78,86-74(49-61-33-17-9-18-34-61)50-62-35-19-10-20-36-62)73(70(6-2,83-58-79)87-75(51-63-37-21-11-22-38-63)52-64-39-23-12-24-40-64,71(7-3,84-59-80)88-76(53-65-41-25-13-26-42-65)54-66-43-27-14-28-44-66)72(8-4,85-60-81)89-77(55-67-45-29-15-30-46-67)56-68-47-31-16-32-48-68/h9-48,57-60H,5-8,49-56H2,1-4H3.
What are the key properties of [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate has a molecular weight of 1205.46 g/mol, XLogP of 13.63, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate is sourced from PubChem (CID 91327557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).