[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

C34H38N2O6 — CID 11319094

IUPAC[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
SMILESO=C(C1C=C[C@@H](c2ccc3c(c2)OCO3)[C@@H](/C=C/c2ccc3c(c2)OCO3)[C@@H]1C(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/b10-7+/t25-,26+,27?,32-/m0/s1
InChIKeyZUHSRZLUGOUPFT-YQAZJISCSA-N
MW570.69 g/mol
LogP5.38
Rot. Bonds5

About [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (PubChem CID 11319094) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
PubChem CID11319094
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
SMILESO=C(C1C=C[C@@H](c2ccc3c(c2)OCO3)[C@@H](/C=C/c2ccc3c(c2)OCO3)[C@@H]1C(=O)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/b10-7+/t25-,26+,27?,32-/m0/s1
InChIKeyZUHSRZLUGOUPFT-YQAZJISCSA-N
XLogP5.38
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (CID 11319094) is [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is O=C(C1C=C[C@@H](c2ccc3c(c2)OCO3)[C@@H](/C=C/c2ccc3c(c2)OCO3)[C@@H]1C(=O)N1CCCCC1)N1CCCCC1.
What is the InChIKey of [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?
The InChIKey is ZUHSRZLUGOUPFT-YQAZJISCSA-N. The full InChI is InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/b10-7+/t25-,26+,27?,32-/m0/s1.
What are the key properties of [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?
[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone has a molecular weight of 570.69 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).