4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate

C38H52N2O9 — CID 140933432

IUPAC4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate
SMILESO=C(OCCOCCOC(=O)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1
InChIInChI=1S/C38H52N2O9/c41-35(27-13-17-39(18-14-27)37(43)48-25-33-29-9-5-1-2-6-10-30(29)33)46-23-21-45-22-24-47-36(42)28-15-19-40(20-16-28)38(44)49-26-34-31-11-7-3-4-8-12-32(31)34/h27-34H,5-26H2/t29-,30+,31-,32+,33?,34?
InChIKeyINVXGXPRVCQNLJ-XEEDRITBSA-N
MW680.84 g/mol
LogP4.67
Rot. Bonds12

About 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate

4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate (PubChem CID 140933432) has the molecular formula C38H52N2O9 and a molecular weight of 680.84 g/mol. Its IUPAC name is 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate
PubChem CID140933432
Molecular FormulaC38H52N2O9
Molecular Weight680.84 g/mol
Exact Mass680.37
IUPAC Name4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate
SMILESO=C(OCCOCCOC(=O)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1
InChIInChI=1S/C38H52N2O9/c41-35(27-13-17-39(18-14-27)37(43)48-25-33-29-9-5-1-2-6-10-30(29)33)46-23-21-45-22-24-47-36(42)28-15-19-40(20-16-28)38(44)49-26-34-31-11-7-3-4-8-12-32(31)34/h27-34H,5-26H2/t29-,30+,31-,32+,33?,34?
InChIKeyINVXGXPRVCQNLJ-XEEDRITBSA-N
XLogP4.67
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
CID 141364069
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
2-(9-bicyclo[6.1.0]non-4-ynylmethoxy)ethanol
CID 154803538
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
4-O-hexyl 1-O-prop-2-enyl piperidine-1,4-dicarboxylate
CID 91734422
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate (CID 140933432) is 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate is O=C(OCCOCCOC(=O)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1)C1CCN(C(=O)OCC2[C@H]3CCC#CCC[C@@H]23)CC1.
What is the InChIKey of 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate?
The InChIKey is INVXGXPRVCQNLJ-XEEDRITBSA-N. The full InChI is InChI=1S/C38H52N2O9/c41-35(27-13-17-39(18-14-27)37(43)48-25-33-29-9-5-1-2-6-10-30(29)33)46-23-21-45-22-24-47-36(42)28-15-19-40(20-16-28)38(44)49-26-34-31-11-7-3-4-8-12-32(31)34/h27-34H,5-26H2/t29-,30+,31-,32+,33?,34?.
What are the key properties of 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate?
4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate has a molecular weight of 680.84 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[1-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperidine-4-carbonyl]oxyethoxy]ethyl] 1-O-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 140933432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).