3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C63H110N2O15 — CID 177121255

IUPAC3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CC=CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCCN1CCC(O)CC1
InChIInChI=1S/C63H110N2O15/c1-5-9-13-17-21-25-34-57(67)75-46-52(47-76-58(68)35-26-22-18-14-10-6-2)44-61(71)79-50-54-32-29-30-33-55(65(54)63(73)74-43-31-40-64-41-38-56(66)39-42-64)51-80-62(72)45-53(48-77-59(69)36-27-23-19-15-11-7-3)49-78-60(70)37-28-24-20-16-12-8-4/h29-30,52-56,66H,5-28,31-51H2,1-4H3/t54-,55+
InChIKeyYZEBWXGUMSSDJO-RLVSJLICSA-N
MW1135.57 g/mol
LogP12.63
Rot. Bonds48

About 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate

3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 177121255) has the molecular formula C63H110N2O15 and a molecular weight of 1135.57 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID177121255
Molecular FormulaC63H110N2O15
Molecular Weight1135.57 g/mol
Exact Mass1134.79
IUPAC Name3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CC=CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCCN1CCC(O)CC1
InChIInChI=1S/C63H110N2O15/c1-5-9-13-17-21-25-34-57(67)75-46-52(47-76-58(68)35-26-22-18-14-10-6-2)44-61(71)79-50-54-32-29-30-33-55(65(54)63(73)74-43-31-40-64-41-38-56(66)39-42-64)51-80-62(72)45-53(48-77-59(69)36-27-23-19-15-11-7-3)49-78-60(70)37-28-24-20-16-12-8-4/h29-30,52-56,66H,5-28,31-51H2,1-4H3/t54-,55+
InChIKeyYZEBWXGUMSSDJO-RLVSJLICSA-N
XLogP12.63
TPSA210.81 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.57
LogP ≤ 512.63
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121140
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
(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
2-[methyl(pyridin-4-yl)amino]ethyl (2S,6S)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121110
1-octylpiperidin-4-ol
CID 62022103
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329
[2-(2-hexyldecanoyloxymethyl)-3-[6-(3-hydroxyazetidin-1-yl)hexanoyloxy]propyl] 2-hexyldecanoate
CID 170917354
(1-methylazetidin-3-yl) (3R,6S)-3,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177120982

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of 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) is 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate is CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)CC(=O)OC[C@H]1CC=CC[C@@H](COC(=O)CC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)N1C(=O)OCCCN1CCC(O)CC1.
What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is YZEBWXGUMSSDJO-RLVSJLICSA-N. The full InChI is InChI=1S/C63H110N2O15/c1-5-9-13-17-21-25-34-57(67)75-46-52(47-76-58(68)35-26-22-18-14-10-6-2)44-61(71)79-50-54-32-29-30-33-55(65(54)63(73)74-43-31-40-64-41-38-56(66)39-42-64)51-80-62(72)45-53(48-77-59(69)36-27-23-19-15-11-7-3)49-78-60(70)37-28-24-20-16-12-8-4/h29-30,52-56,66H,5-28,31-51H2,1-4H3/t54-,55+.
What are the key properties of 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 1135.57 g/mol, XLogP of 12.63, 48 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-1-yl)propyl (2R,7S)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 177121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).