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

C32H38N2O6 — CID 101244005

IUPAC[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1C(CCc2cccc3c2OCO3)[C@H](C(=O)N2CCCCC2)C1c1cccc2c1OCO2)N1CCCCC1
InChIInChI=1S/C32H38N2O6/c35-31(33-15-3-1-4-16-33)27-22(14-13-21-9-7-11-24-29(21)39-19-37-24)28(32(36)34-17-5-2-6-18-34)26(27)23-10-8-12-25-30(23)40-20-38-25/h7-12,22,26-28H,1-6,13-20H2/t22?,26?,27-,28-/m0/s1
InChIKeyUJCUFOLPRYPXNT-RJRWHLBFSA-N
MW546.66 g/mol
LogP4.75
Rot. Bonds6

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

[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (PubChem CID 101244005) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
PubChem CID101244005
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1C(CCc2cccc3c2OCO3)[C@H](C(=O)N2CCCCC2)C1c1cccc2c1OCO2)N1CCCCC1
InChIInChI=1S/C32H38N2O6/c35-31(33-15-3-1-4-16-33)27-22(14-13-21-9-7-11-24-29(21)39-19-37-24)28(32(36)34-17-5-2-6-18-34)26(27)23-10-8-12-25-30(23)40-20-38-25/h7-12,22,26-28H,1-6,13-20H2/t22?,26?,27-,28-/m0/s1
InChIKeyUJCUFOLPRYPXNT-RJRWHLBFSA-N
XLogP4.75
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
3-(1,3-benzodioxol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 110849296
3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
CID 110833385
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
2-(1,3-benzodioxol-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110862145
[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
CID 10962837
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110857070
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 22678356
9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120987062

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone (CID 101244005) is [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is O=C([C@H]1C(CCc2cccc3c2OCO3)[C@H](C(=O)N2CCCCC2)C1c1cccc2c1OCO2)N1CCCCC1.
What is the InChIKey of [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
The InChIKey is UJCUFOLPRYPXNT-RJRWHLBFSA-N. The full InChI is InChI=1S/C32H38N2O6/c35-31(33-15-3-1-4-16-33)27-22(14-13-21-9-7-11-24-29(21)39-19-37-24)28(32(36)34-17-5-2-6-18-34)26(27)23-10-8-12-25-30(23)40-20-38-25/h7-12,22,26-28H,1-6,13-20H2/t22?,26?,27-,28-/m0/s1.
What are the key properties of [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone?
[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone has a molecular weight of 546.66 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 101244005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).