7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

C62H118N2O11 — CID 178117506

IUPAC7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(CCC(=O)OCCCCCN1CC(OCCCN2CCCC2)CC1C(=O)OCCCCCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)OCCCCCCCC
InChIInChI=1S/C62H118N2O11/c1-5-9-13-17-22-33-50-73-61(74-51-34-23-18-14-10-6-2)41-39-59(66)70-47-36-26-27-45-64-55-56(68-53-37-44-63-42-28-29-43-63)54-57(64)62(67)75-52-35-25-19-24-30-46-69-58(65)38-40-60(71-48-31-20-15-11-7-3)72-49-32-21-16-12-8-4/h56-57,60-61H,5-55H2,1-4H3
InChIKeyACWVBQOMVIGTCH-UHFFFAOYSA-N
MW1067.63 g/mol
LogP14.62
Rot. Bonds56

About 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (PubChem CID 178117506) has the molecular formula C62H118N2O11 and a molecular weight of 1067.63 g/mol. Its IUPAC name is 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
PubChem CID178117506
Molecular FormulaC62H118N2O11
Molecular Weight1067.63 g/mol
Exact Mass1066.87
IUPAC Name7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(CCC(=O)OCCCCCN1CC(OCCCN2CCCC2)CC1C(=O)OCCCCCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)OCCCCCCCC
InChIInChI=1S/C62H118N2O11/c1-5-9-13-17-22-33-50-73-61(74-51-34-23-18-14-10-6-2)41-39-59(66)70-47-36-26-27-45-64-55-56(68-53-37-44-63-42-28-29-43-63)54-57(64)62(67)75-52-35-25-19-24-30-46-69-58(65)38-40-60(71-48-31-20-15-11-7-3)72-49-32-21-16-12-8-4/h56-57,60-61H,5-55H2,1-4H3
InChIKeyACWVBQOMVIGTCH-UHFFFAOYSA-N
XLogP14.62
TPSA131.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.63
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 177227089
7-(4,4-diheptoxy-1-hydroxybutoxy)heptyl 4-[3-[cyclopropyl(2-hydroxyethyl)amino]propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 177227092
pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 169203843
1-O-[1-[5-(4,4-diheptoxybutanoyloxy)pentanoyl]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]pyrrolidin-3-yl] 6-O-heptadecan-9-yl hexanedioate
CID 177227032
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176801605
[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium
CID 178021828
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The IUPAC name of 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (CID 178117506) is 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is CCCCCCCCOC(CCC(=O)OCCCCCN1CC(OCCCN2CCCC2)CC1C(=O)OCCCCCCCOC(=O)CCC(OCCCCCCC)OCCCCCCC)OCCCCCCCC.
What is the InChIKey of 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
The InChIKey is ACWVBQOMVIGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118N2O11/c1-5-9-13-17-22-33-50-73-61(74-51-34-23-18-14-10-6-2)41-39-59(66)70-47-36-26-27-45-64-55-56(68-53-37-44-63-42-28-29-43-63)54-57(64)62(67)75-52-35-25-19-24-30-46-69-58(65)38-40-60(71-48-31-20-15-11-7-3)72-49-32-21-16-12-8-4/h56-57,60-61H,5-55H2,1-4H3.
What are the key properties of 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?
7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate has a molecular weight of 1067.63 g/mol, XLogP of 14.62, 56 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 178117506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).