3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate

C60H101N3O14 — CID 177121208

IUPAC3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCCNc2ccncc2)C1
InChIInChI=1S/C60H101N3O14/c1-5-9-13-17-21-25-30-54(64)72-45-49(46-73-55(65)31-26-22-18-14-10-6-2)40-58(68)76-52-42-53(44-63(43-52)60(70)71-39-29-36-62-51-34-37-61-38-35-51)77-59(69)41-50(47-74-56(66)32-27-23-19-15-11-7-3)48-75-57(67)33-28-24-20-16-12-8-4/h34-35,37-38,49-50,52-53H,5-33,36,39-48H2,1-4H3,(H,61,62)/t52-,53+
InChIKeyARWIQRWONXTLJG-RQRRAWMESA-N
MW1088.47 g/mol
LogP12.74
Rot. Bonds47

About 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate

3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate (PubChem CID 177121208) has the molecular formula C60H101N3O14 and a molecular weight of 1088.47 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
PubChem CID177121208
Molecular FormulaC60H101N3O14
Molecular Weight1088.47 g/mol
Exact Mass1087.73
IUPAC Name3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCCNc2ccncc2)C1
InChIInChI=1S/C60H101N3O14/c1-5-9-13-17-21-25-30-54(64)72-45-49(46-73-55(65)31-26-22-18-14-10-6-2)40-58(68)76-52-42-53(44-63(43-52)60(70)71-39-29-36-62-51-34-37-61-38-35-51)77-59(69)41-50(47-74-56(66)32-27-23-19-15-11-7-3)48-75-57(67)33-28-24-20-16-12-8-4/h34-35,37-38,49-50,52-53H,5-33,36,39-48H2,1-4H3,(H,61,62)/t52-,53+
InChIKeyARWIQRWONXTLJG-RQRRAWMESA-N
XLogP12.74
TPSA212.26 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.47
LogP ≤ 512.74
H-Bond Donors ≤ 51
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

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
[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
CID 176969657
(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177120982
2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121110
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
CID 176969543
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
CID 159905305
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate?
The IUPAC name of 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate (CID 177121208) is 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)O[C@@H]1C[C@H](OC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CN(C(=O)OCCCNc2ccncc2)C1.
What is the InChIKey of 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate?
The InChIKey is ARWIQRWONXTLJG-RQRRAWMESA-N. The full InChI is InChI=1S/C60H101N3O14/c1-5-9-13-17-21-25-30-54(64)72-45-49(46-73-55(65)31-26-22-18-14-10-6-2)40-58(68)76-52-42-53(44-63(43-52)60(70)71-39-29-36-62-51-34-37-61-38-35-51)77-59(69)41-50(47-74-56(66)32-27-23-19-15-11-7-3)48-75-57(67)33-28-24-20-16-12-8-4/h34-35,37-38,49-50,52-53H,5-33,36,39-48H2,1-4H3,(H,61,62)/t52-,53+.
What are the key properties of 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate?
3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate has a molecular weight of 1088.47 g/mol, XLogP of 12.74, 47 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)propyl (3S,5R)-3,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 177121208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).