[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone

C32H36N2O6 — CID 162851967

IUPAC[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1[C@@H](C(=O)N2CCCCC2)[C@H](C=Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/t23-,28-,29+,30+/m1/s1
InChIKeyFHGLOMNJXOFZGO-HYPLZALKSA-N
MW544.65 g/mol
LogP4.83
Rot. Bonds5

About [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone

[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (PubChem CID 162851967) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
PubChem CID162851967
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1[C@@H](C(=O)N2CCCCC2)[C@H](C=Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/t23-,28-,29+,30+/m1/s1
InChIKeyFHGLOMNJXOFZGO-HYPLZALKSA-N
XLogP4.83
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (CID 162851967) is [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is O=C([C@@H]1[C@@H](C(=O)N2CCCCC2)[C@H](C=Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The InChIKey is FHGLOMNJXOFZGO-HYPLZALKSA-N. The full InChI is InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/t23-,28-,29+,30+/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone has a molecular weight of 544.65 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 162851967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).