[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate

C27H36N2O6 — CID 155565048

IUPAC[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2cccc3ccccc23)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O6/c1-18(30)33-25-17-29(16-22-12-9-11-21-10-6-7-13-23(21)22)24(14-5-4-8-15-28)26(34-19(2)31)27(25)35-20(3)32/h6-7,9-13,24-27H,4-5,8,14-17,28H2,1-3H3/t24-,25+,26-,27-/m1/s1
InChIKeyXFPLXTCMKRDBED-HVWQDESWSA-N
MW484.59 g/mol
LogP3.34
Rot. Bonds10

About [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate

[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate (PubChem CID 155565048) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate
PubChem CID155565048
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2cccc3ccccc23)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H36N2O6/c1-18(30)33-25-17-29(16-22-12-9-11-21-10-6-7-13-23(21)22)24(14-5-4-8-15-28)26(34-19(2)31)27(25)35-20(3)32/h6-7,9-13,24-27H,4-5,8,14-17,28H2,1-3H3/t24-,25+,26-,27-/m1/s1
InChIKeyXFPLXTCMKRDBED-HVWQDESWSA-N
XLogP3.34
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate (CID 155565048) is [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2cccc3ccccc23)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate?
The InChIKey is XFPLXTCMKRDBED-HVWQDESWSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-18(30)33-25-17-29(16-22-12-9-11-21-10-6-7-13-23(21)22)24(14-5-4-8-15-28)26(34-19(2)31)27(25)35-20(3)32/h6-7,9-13,24-27H,4-5,8,14-17,28H2,1-3H3/t24-,25+,26-,27-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate?
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate has a molecular weight of 484.59 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate is sourced from PubChem (CID 155565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).