trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C31H47ClN2O3 — CID 71964303

IUPACtrans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C31H47ClN2O3/c1-3-4-7-10-27(35)17-14-25-15-18-30(36)28(25)11-8-5-6-9-12-31(37)34-21-19-33(20-22-34)29-23-26(32)16-13-24(29)2/h13-14,16-17,23,25,27-28,35H,3-12,15,18-22H2,1-2H3/t25-,27+,28+/m0/s1
InChIKeySWQUUIOQUKQVSV-KJYTXNCISA-N
MW531.18 g/mol
LogP6.73
Rot. Bonds14

About trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one

trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 71964303) has the molecular formula C31H47ClN2O3 and a molecular weight of 531.18 g/mol. Its IUPAC name is trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID71964303
Molecular FormulaC31H47ClN2O3
Molecular Weight531.18 g/mol
Exact Mass530.33
IUPAC Nametrans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C31H47ClN2O3/c1-3-4-7-10-27(35)17-14-25-15-18-30(36)28(25)11-8-5-6-9-12-31(37)34-21-19-33(20-22-34)29-23-26(32)16-13-24(29)2/h13-14,16-17,23,25,27-28,35H,3-12,15,18-22H2,1-2H3/t25-,27+,28+/m0/s1
InChIKeySWQUUIOQUKQVSV-KJYTXNCISA-N
XLogP6.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.18
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The IUPAC name of 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) is trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is SWQUUIOQUKQVSV-KJYTXNCISA-N. The full InChI is InChI=1S/C31H47ClN2O3/c1-3-4-7-10-27(35)17-14-25-15-18-30(36)28(25)11-8-5-6-9-12-31(37)34-21-19-33(20-22-34)29-23-26(32)16-13-24(29)2/h13-14,16-17,23,25,27-28,35H,3-12,15,18-22H2,1-2H3/t25-,27+,28+/m0/s1.
What are the key properties of trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 531.18 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-[7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 71964303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).