ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate

C32H34Cl2N2O3 — CID 67999091

IUPACethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC)c2cccc(C(=O)OCC)n2)C1=O
InChIInChI=1S/C32H34Cl2N2O3/c1-5-18-32(4)20-25(22-10-8-11-24(34)19-22)29(21-14-16-23(33)17-15-21)36(31(32)38)28(6-2)26-12-9-13-27(35-26)30(37)39-7-3/h5,8-17,19,25,28-29H,1,6-7,18,20H2,2-4H3/t25-,28-,29-,32+/m1/s1
InChIKeyBSBDOIRZMYWMBV-NYDHIXHISA-N
MW565.54 g/mol
LogP8.36
Rot. Bonds9

About ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate

ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate (PubChem CID 67999091) has the molecular formula C32H34Cl2N2O3 and a molecular weight of 565.54 g/mol. Its IUPAC name is ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate
PubChem CID67999091
Molecular FormulaC32H34Cl2N2O3
Molecular Weight565.54 g/mol
Exact Mass564.19
IUPAC Nameethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC)c2cccc(C(=O)OCC)n2)C1=O
InChIInChI=1S/C32H34Cl2N2O3/c1-5-18-32(4)20-25(22-10-8-11-24(34)19-22)29(21-14-16-23(33)17-15-21)36(31(32)38)28(6-2)26-12-9-13-27(35-26)30(37)39-7-3/h5,8-17,19,25,28-29H,1,6-7,18,20H2,2-4H3/t25-,28-,29-,32+/m1/s1
InChIKeyBSBDOIRZMYWMBV-NYDHIXHISA-N
XLogP8.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate (CID 67999091) is ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC)c2cccc(C(=O)OCC)n2)C1=O.
What is the InChIKey of ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate?
The InChIKey is BSBDOIRZMYWMBV-NYDHIXHISA-N. The full InChI is InChI=1S/C32H34Cl2N2O3/c1-5-18-32(4)20-25(22-10-8-11-24(34)19-22)29(21-14-16-23(33)17-15-21)36(31(32)38)28(6-2)26-12-9-13-27(35-26)30(37)39-7-3/h5,8-17,19,25,28-29H,1,6-7,18,20H2,2-4H3/t25-,28-,29-,32+/m1/s1.
What are the key properties of ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate?
ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate has a molecular weight of 565.54 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1R)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 67999091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).