cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C32H48N2O5 — CID 162941102

IUPACcis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C32H48N2O5/c1-2-3-6-9-27(35)15-13-26-14-16-29(36)28(26)10-7-4-5-8-11-32(37)34-20-18-33(19-21-34)23-25-12-17-30-31(22-25)39-24-38-30/h12-13,15,17,22,26-28,35H,2-11,14,16,18-21,23-24H2,1H3/t26-,27+,28-/m1/s1
InChIKeyMZKITDQNKMELNP-OZNIXHKMSA-N
MW540.75 g/mol
LogP5.49
Rot. Bonds15

About cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 162941102) has the molecular formula C32H48N2O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID162941102
Molecular FormulaC32H48N2O5
Molecular Weight540.75 g/mol
Exact Mass540.36
IUPAC Namecis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C32H48N2O5/c1-2-3-6-9-27(35)15-13-26-14-16-29(36)28(26)10-7-4-5-8-11-32(37)34-20-18-33(19-21-34)23-25-12-17-30-31(22-25)39-24-38-30/h12-13,15,17,22,26-28,35H,2-11,14,16,18-21,23-24H2,1H3/t26-,27+,28-/m1/s1
InChIKeyMZKITDQNKMELNP-OZNIXHKMSA-N
XLogP5.49
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 71964303
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
CID 3734923
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 162999835
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
CID 163169238
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 162941102) is cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is MZKITDQNKMELNP-OZNIXHKMSA-N. The full InChI is InChI=1S/C32H48N2O5/c1-2-3-6-9-27(35)15-13-26-14-16-29(36)28(26)10-7-4-5-8-11-32(37)34-20-18-33(19-21-34)23-25-12-17-30-31(22-25)39-24-38-30/h12-13,15,17,22,26-28,35H,2-11,14,16,18-21,23-24H2,1H3/t26-,27+,28-/m1/s1.
What are the key properties of cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 540.75 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 162941102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).