(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

C24H31ClN2O3Si — CID 67398498

IUPAC(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C24H31ClN2O3Si/c1-24(2,3)31(5,6)30-18-10-7-16(8-11-18)19(15-17-9-14-22(28)26-17)21-13-12-20(25)23(27-21)29-4/h7-8,10-13,15,17H,9,14H2,1-6H3,(H,26,28)/b19-15+/t17-/m1/s1
InChIKeyOGAVCTODHXIWQT-VXNZKSKFSA-N
MW459.06 g/mol
LogP5.84
Rot. Bonds6

About (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (PubChem CID 67398498) has the molecular formula C24H31ClN2O3Si and a molecular weight of 459.06 g/mol. Its IUPAC name is (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
PubChem CID67398498
Molecular FormulaC24H31ClN2O3Si
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC Name(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C24H31ClN2O3Si/c1-24(2,3)31(5,6)30-18-10-7-16(8-11-18)19(15-17-9-14-22(28)26-17)21-13-12-20(25)23(27-21)29-4/h7-8,10-13,15,17H,9,14H2,1-6H3,(H,26,28)/b19-15+/t17-/m1/s1
InChIKeyOGAVCTODHXIWQT-VXNZKSKFSA-N
XLogP5.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (CID 67398498) is (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is COc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The InChIKey is OGAVCTODHXIWQT-VXNZKSKFSA-N. The full InChI is InChI=1S/C24H31ClN2O3Si/c1-24(2,3)31(5,6)30-18-10-7-16(8-11-18)19(15-17-9-14-22(28)26-17)21-13-12-20(25)23(27-21)29-4/h7-8,10-13,15,17H,9,14H2,1-6H3,(H,26,28)/b19-15+/t17-/m1/s1.
What are the key properties of (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one has a molecular weight of 459.06 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 67398498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).