[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate

C73H80N4O12 — CID 54243418

IUPAC[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
SMILESO=COC(CCON(Cc1ccccc1)Cc1ccccc1)C(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O
InChIInChI=1S/C73H80N4O12/c78-57-82-69(41-45-86-74(49-61-25-9-1-10-26-61)50-62-27-11-2-12-28-62)73(70(83-58-79)42-46-87-75(51-63-29-13-3-14-30-63)52-64-31-15-4-16-32-64,71(84-59-80)43-47-88-76(53-65-33-17-5-18-34-65)54-66-35-19-6-20-36-66)72(85-60-81)44-48-89-77(55-67-37-21-7-22-38-67)56-68-39-23-8-24-40-68/h1-40,57-60,69-72H,41-56H2
InChIKeyQROUCAAKTNNPQY-UHFFFAOYSA-N
MW1205.46 g/mol
LogP12.24
Rot. Bonds44

About [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate

[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate (PubChem CID 54243418) has the molecular formula C73H80N4O12 and a molecular weight of 1205.46 g/mol. Its IUPAC name is [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate.

Molecular Properties

Compound Name[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
PubChem CID54243418
Molecular FormulaC73H80N4O12
Molecular Weight1205.46 g/mol
Exact Mass1204.58
IUPAC Name[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
SMILESO=COC(CCON(Cc1ccccc1)Cc1ccccc1)C(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O
InChIInChI=1S/C73H80N4O12/c78-57-82-69(41-45-86-74(49-61-25-9-1-10-26-61)50-62-27-11-2-12-28-62)73(70(83-58-79)42-46-87-75(51-63-29-13-3-14-30-63)52-64-31-15-4-16-32-64,71(84-59-80)43-47-88-76(53-65-33-17-5-18-34-65)54-66-35-19-6-20-36-66)72(85-60-81)44-48-89-77(55-67-37-21-7-22-38-67)56-68-39-23-8-24-40-68/h1-40,57-60,69-72H,41-56H2
InChIKeyQROUCAAKTNNPQY-UHFFFAOYSA-N
XLogP12.24
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 512.24
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 88620151
[3,5-bis[(dibenzylamino)oxy]-4,4-bis[1-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate
CID 91327557
1,3-diphenylpropan-2-yl formate
CID 122547977
[2-[benzyl(methyl)amino]-3,3-difluoropropyl] formate
CID 146267247
2-(dibenzylamino)ethyl formate
CID 24829039
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
1-phenylpentan-3-yl formate
CID 58248129
3-(dibenzylamino)-2,2-difluoropropanal
CID 139388979
2-(dibenzylamino)-2-methoxy-3-phenylpropanal
CID 57243859
N-benzyl-N-(cyclohexylmethoxy)-1-phenylmethanamine
CID 162487705
CID 101352009
CID 101352009
N-benzyl-N-[(3-methylphenyl)methoxy]-1-phenylmethanamine
CID 134927457

Frequently Asked Questions

What is the IUPAC name of [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The IUPAC name of [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate (CID 54243418) is [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate.
What is the SMILES notation for [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The canonical SMILES for [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate is O=COC(CCON(Cc1ccccc1)Cc1ccccc1)C(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)(C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O)C(CCON(Cc1ccccc1)Cc1ccccc1)OC=O.
What is the InChIKey of [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
The InChIKey is QROUCAAKTNNPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80N4O12/c78-57-82-69(41-45-86-74(49-61-25-9-1-10-26-61)50-62-27-11-2-12-28-62)73(70(83-58-79)42-46-87-75(51-63-29-13-3-14-30-63)52-64-31-15-4-16-32-64,71(84-59-80)43-47-88-76(53-65-33-17-5-18-34-65)54-66-35-19-6-20-36-66)72(85-60-81)44-48-89-77(55-67-37-21-7-22-38-67)56-68-39-23-8-24-40-68/h1-40,57-60,69-72H,41-56H2.
What are the key properties of [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate?
[1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate has a molecular weight of 1205.46 g/mol, XLogP of 12.24, 44 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-bis[(dibenzylamino)oxy]-4,4-bis[3-(dibenzylamino)oxy-1-formyloxypropyl]-5-formyloxyheptan-3-yl] formate is sourced from PubChem (CID 54243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).