1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone

C40H58N2O3Si — CID 123903842

IUPAC1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CCC1(Cc2ccc(C3CN(C(=O)c4ccccc4)CC(CC=C)(CCO[Si](C)(C)C(C)(C)C)C3)cc2)CCCN(C(C)=O)C1
InChIInChI=1S/C40H58N2O3Si/c1-9-21-39(23-14-25-41(30-39)32(3)43)27-33-17-19-34(20-18-33)36-28-40(22-10-2,24-26-45-46(7,8)38(4,5)6)31-42(29-36)37(44)35-15-12-11-13-16-35/h9-13,15-20,36H,1-2,14,21-31H2,3-8H3
InChIKeyHSAANNUKQZEZJF-UHFFFAOYSA-N
MW643.00 g/mol
LogP9.04
Rot. Bonds12

About 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone

1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone (PubChem CID 123903842) has the molecular formula C40H58N2O3Si and a molecular weight of 643.00 g/mol. Its IUPAC name is 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone
PubChem CID123903842
Molecular FormulaC40H58N2O3Si
Molecular Weight643.00 g/mol
Exact Mass642.42
IUPAC Name1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CCC1(Cc2ccc(C3CN(C(=O)c4ccccc4)CC(CC=C)(CCO[Si](C)(C)C(C)(C)C)C3)cc2)CCCN(C(C)=O)C1
InChIInChI=1S/C40H58N2O3Si/c1-9-21-39(23-14-25-41(30-39)32(3)43)27-33-17-19-34(20-18-33)36-28-40(22-10-2,24-26-45-46(7,8)38(4,5)6)31-42(29-36)37(44)35-15-12-11-13-16-35/h9-13,15-20,36H,1-2,14,21-31H2,3-8H3
InChIKeyHSAANNUKQZEZJF-UHFFFAOYSA-N
XLogP9.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone (CID 123903842) is 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone is C=CCC1(Cc2ccc(C3CN(C(=O)c4ccccc4)CC(CC=C)(CCO[Si](C)(C)C(C)(C)C)C3)cc2)CCCN(C(C)=O)C1.
What is the InChIKey of 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone?
The InChIKey is HSAANNUKQZEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O3Si/c1-9-21-39(23-14-25-41(30-39)32(3)43)27-33-17-19-34(20-18-33)36-28-40(22-10-2,24-26-45-46(7,8)38(4,5)6)31-42(29-36)37(44)35-15-12-11-13-16-35/h9-13,15-20,36H,1-2,14,21-31H2,3-8H3.
What are the key properties of 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone?
1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone has a molecular weight of 643.00 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone is sourced from PubChem (CID 123903842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).