2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate

C62H105N3O14 — CID 177121110

IUPAC2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)c1ccncc1
InChIInChI=1S/C62H105N3O14/c1-6-10-14-18-22-26-33-56(66)74-45-51(46-75-57(67)34-27-23-19-15-11-7-2)43-60(70)78-49-54-31-30-32-55(65(54)62(72)73-42-41-64(5)53-37-39-63-40-38-53)50-79-61(71)44-52(47-76-58(68)35-28-24-20-16-12-8-3)48-77-59(69)36-29-25-21-17-13-9-4/h37-40,51-52,54-55H,6-36,41-50H2,1-5H3/t54-,55-/m0/s1
InChIKeyZMVBEBCCZTVWIH-XFSNFYKNSA-N
MW1116.53 g/mol
LogP13.15
Rot. Bonds48

About 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate

2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 177121110) has the molecular formula C62H105N3O14 and a molecular weight of 1116.53 g/mol. Its IUPAC name is 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
PubChem CID177121110
Molecular FormulaC62H105N3O14
Molecular Weight1116.53 g/mol
Exact Mass1115.76
IUPAC Name2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)c1ccncc1
InChIInChI=1S/C62H105N3O14/c1-6-10-14-18-22-26-33-56(66)74-45-51(46-75-57(67)34-27-23-19-15-11-7-2)43-60(70)78-49-54-31-30-32-55(65(54)62(72)73-42-41-64(5)53-37-39-63-40-38-53)50-79-61(71)44-52(47-76-58(68)35-28-24-20-16-12-8-3)48-77-59(69)36-29-25-21-17-13-9-4/h37-40,51-52,54-55H,6-36,41-50H2,1-5H3/t54-,55-/m0/s1
InChIKeyZMVBEBCCZTVWIH-XFSNFYKNSA-N
XLogP13.15
TPSA203.47 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.53
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
CID 176969543
2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121216
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121255
(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
(1-methylazepan-4-yl) (2S,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121140
3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
CID 177121208
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
CID 169233829
2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate (CID 177121110) is 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@@H]1CCC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCN(C)c1ccncc1.
What is the InChIKey of 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZMVBEBCCZTVWIH-XFSNFYKNSA-N. The full InChI is InChI=1S/C62H105N3O14/c1-6-10-14-18-22-26-33-56(66)74-45-51(46-75-57(67)34-27-23-19-15-11-7-2)43-60(70)78-49-54-31-30-32-55(65(54)62(72)73-42-41-64(5)53-37-39-63-40-38-53)50-79-61(71)44-52(47-76-58(68)35-28-24-20-16-12-8-3)48-77-59(69)36-29-25-21-17-13-9-4/h37-40,51-52,54-55H,6-36,41-50H2,1-5H3/t54-,55-/m0/s1.
What are the key properties of 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate?
2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1116.53 g/mol, XLogP of 13.15, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177121110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).