(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C41H56N2O5Si — CID 67397856

IUPAC(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/CCO[Si](C)(C)C(C)(C)C)c(OC)n2)c(OC)c1
InChIInChI=1S/C41H56N2O5Si/c1-40(2,3)32-19-15-29(16-20-32)35(26-33-21-24-38(44)43(33)28-31-17-22-34(45-7)27-37(31)46-8)36-23-18-30(39(42-36)47-9)14-12-13-25-48-49(10,11)41(4,5)6/h12,14-20,22-23,26-27,33H,13,21,24-25,28H2,1-11H3/b14-12+,35-26?/t33-/m1/s1
InChIKeyHGWXLMZZSCUFPV-LNQVXBQHSA-N
MW684.99 g/mol
LogP9.45
Rot. Bonds13

About (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 67397856) has the molecular formula C41H56N2O5Si and a molecular weight of 684.99 g/mol. Its IUPAC name is (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID67397856
Molecular FormulaC41H56N2O5Si
Molecular Weight684.99 g/mol
Exact Mass684.40
IUPAC Name(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/CCO[Si](C)(C)C(C)(C)C)c(OC)n2)c(OC)c1
InChIInChI=1S/C41H56N2O5Si/c1-40(2,3)32-19-15-29(16-20-32)35(26-33-21-24-38(44)43(33)28-31-17-22-34(45-7)27-37(31)46-8)36-23-18-30(39(42-36)47-9)14-12-13-25-48-49(10,11)41(4,5)6/h12,14-20,22-23,26-27,33H,13,21,24-25,28H2,1-11H3/b14-12+,35-26?/t33-/m1/s1
InChIKeyHGWXLMZZSCUFPV-LNQVXBQHSA-N
XLogP9.45
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.99
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 67397856) is (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)CC[C@@H]2C=C(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/CCO[Si](C)(C)C(C)(C)C)c(OC)n2)c(OC)c1.
What is the InChIKey of (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is HGWXLMZZSCUFPV-LNQVXBQHSA-N. The full InChI is InChI=1S/C41H56N2O5Si/c1-40(2,3)32-19-15-29(16-20-32)35(26-33-21-24-38(44)43(33)28-31-17-22-34(45-7)27-37(31)46-8)36-23-18-30(39(42-36)47-9)14-12-13-25-48-49(10,11)41(4,5)6/h12,14-20,22-23,26-27,33H,13,21,24-25,28H2,1-11H3/b14-12+,35-26?/t33-/m1/s1.
What are the key properties of (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
(5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 684.99 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-6-methoxy-2-pyridinyl]-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67397856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).