[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate

C78H116N4O10 — CID 90743469

IUPAC[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C78H116N4O10/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4/h41-46,51-54,71-72,79-82H,5-40,47-50,55-58H2,1-4H3
InChIKeyLOWBCYQINVYDCY-UHFFFAOYSA-N
MW1269.80 g/mol
LogP19.94
Rot. Bonds50

About [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate

[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate (PubChem CID 90743469) has the molecular formula C78H116N4O10 and a molecular weight of 1269.80 g/mol. Its IUPAC name is [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
PubChem CID90743469
Molecular FormulaC78H116N4O10
Molecular Weight1269.80 g/mol
Exact Mass1268.87
IUPAC Name[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C78H116N4O10/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4/h41-46,51-54,71-72,79-82H,5-40,47-50,55-58H2,1-4H3
InChIKeyLOWBCYQINVYDCY-UHFFFAOYSA-N
XLogP19.94
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.80
LogP ≤ 519.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
[4-[3-[9-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 130346367
2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21135123
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 91463744
[4-[3-[2,2-bis(hexanoyloxymethyl)-6,6a,7,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexa-2,3,4,5-tetraenoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91133527
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate
CID 3114101
decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 40735251

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate?
The IUPAC name of [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate (CID 90743469) is [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate.
What is the SMILES notation for [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate?
The canonical SMILES for [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6cccc7c6c5NC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)N7)C4=O)c(c23)N1.
What is the InChIKey of [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate?
The InChIKey is LOWBCYQINVYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H116N4O10/c1-5-9-13-17-21-25-29-33-37-47-65(83)89-55-77(56-90-66(84)48-38-34-30-26-22-18-14-10-6-2)79-63-45-41-43-59-51-53-61(73(81-77)69(59)63)71-75(87)72(76(71)88)62-54-52-60-44-42-46-64-70(60)74(62)82-78(80-64,57-91-67(85)49-39-35-31-27-23-19-15-11-7-3)58-92-68(86)50-40-36-32-28-24-20-16-12-8-4/h41-46,51-54,71-72,79-82H,5-40,47-50,55-58H2,1-4H3.
What are the key properties of [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate?
[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate has a molecular weight of 1269.80 g/mol, XLogP of 19.94, 50 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate is sourced from PubChem (CID 90743469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).