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

C34H38N2O6 — CID 10962837

IUPAC[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C(C1C(/C=C/c2ccc3c(c2)OCO3)C(C(=O)N2CCCCC2)C1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)32(34(38)36-17-5-2-6-18-36)26(31)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2/b11-7+,12-8+
InChIKeyIZZVCHKMWSUDCB-MKICQXMISA-N
MW570.69 g/mol
LogP5.37
Rot. Bonds6

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

[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (PubChem CID 10962837) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
PubChem CID10962837
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C(C1C(/C=C/c2ccc3c(c2)OCO3)C(C(=O)N2CCCCC2)C1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)32(34(38)36-17-5-2-6-18-36)26(31)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2/b11-7+,12-8+
InChIKeyIZZVCHKMWSUDCB-MKICQXMISA-N
XLogP5.37
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[(1S,4S,5R,6S)-4,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
CID 11238745
[4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
CID 72813563
[(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
(E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
CID 122385044
[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
CID 102480093
ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate
CID 134946206
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
CID 11444749
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237

Frequently Asked Questions

What is the IUPAC name of [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The IUPAC name of [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (CID 10962837) is [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is O=C(C1C(/C=C/c2ccc3c(c2)OCO3)C(C(=O)N2CCCCC2)C1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The InChIKey is IZZVCHKMWSUDCB-MKICQXMISA-N. The full InChI is InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)31-25(11-7-23-9-13-27-29(19-23)41-21-39-27)32(34(38)36-17-5-2-6-18-36)26(31)12-8-24-10-14-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,31-32H,1-6,15-18,21-22H2/b11-7+,12-8+.
What are the key properties of [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone has a molecular weight of 570.69 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10962837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).