1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone

C36H37IN2O2 — CID 170291077

IUPAC1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1OCc1cncc(I)c1
InChIInChI=1S/C36H37IN2O2/c1-25-18-32(23-39-17-8-7-14-35(39)27(3)40)36(41-24-28-19-33(37)22-38-21-28)20-31(25)16-15-29-12-9-13-34(26(29)2)30-10-5-4-6-11-30/h4-6,9-13,15-16,18-22,35H,7-8,14,17,23-24H2,1-3H3/b16-15+/t35-/m0/s1
InChIKeyMNXUSLRLUDFPOW-CJVYAQSVSA-N
MW656.61 g/mol
LogP8.66
Rot. Bonds9

About 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone

1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone (PubChem CID 170291077) has the molecular formula C36H37IN2O2 and a molecular weight of 656.61 g/mol. Its IUPAC name is 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
PubChem CID170291077
Molecular FormulaC36H37IN2O2
Molecular Weight656.61 g/mol
Exact Mass656.19
IUPAC Name1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1OCc1cncc(I)c1
InChIInChI=1S/C36H37IN2O2/c1-25-18-32(23-39-17-8-7-14-35(39)27(3)40)36(41-24-28-19-33(37)22-38-21-28)20-31(25)16-15-29-12-9-13-34(26(29)2)30-10-5-4-6-11-30/h4-6,9-13,15-16,18-22,35H,7-8,14,17,23-24H2,1-3H3/b16-15+/t35-/m0/s1
InChIKeyMNXUSLRLUDFPOW-CJVYAQSVSA-N
XLogP8.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.61
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone (CID 170291077) is 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone is CC(=O)[C@@H]1CCCCN1Cc1cc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)cc1OCc1cncc(I)c1.
What is the InChIKey of 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
The InChIKey is MNXUSLRLUDFPOW-CJVYAQSVSA-N. The full InChI is InChI=1S/C36H37IN2O2/c1-25-18-32(23-39-17-8-7-14-35(39)27(3)40)36(41-24-28-19-33(37)22-38-21-28)20-31(25)16-15-29-12-9-13-34(26(29)2)30-10-5-4-6-11-30/h4-6,9-13,15-16,18-22,35H,7-8,14,17,23-24H2,1-3H3/b16-15+/t35-/m0/s1.
What are the key properties of 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone?
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone has a molecular weight of 656.61 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 170291077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).