[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

C47H55N3O3Si — CID 164887282

IUPAC[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)c2cnccc2N2CCCC2)c1
InChIInChI=1S/C47H55N3O3Si/c1-33-24-34(2)27-37(26-33)47(52,38-28-35(3)25-36(4)29-38)44-30-39(32-50(44)45(51)42-31-48-21-20-43(42)49-22-14-15-23-49)53-54(46(5,6)7,40-16-10-8-11-17-40)41-18-12-9-13-19-41/h8-13,16-21,24-29,31,39,44,52H,14-15,22-23,30,32H2,1-7H3/t39-,44+/m1/s1
InChIKeyVWGPSMKRFLHPQA-JFMFZUJVSA-N
MW738.06 g/mol
LogP8.01
Rot. Bonds9

About [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone

[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (PubChem CID 164887282) has the molecular formula C47H55N3O3Si and a molecular weight of 738.06 g/mol. Its IUPAC name is [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
PubChem CID164887282
Molecular FormulaC47H55N3O3Si
Molecular Weight738.06 g/mol
Exact Mass737.40
IUPAC Name[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)c2cnccc2N2CCCC2)c1
InChIInChI=1S/C47H55N3O3Si/c1-33-24-34(2)27-37(26-33)47(52,38-28-35(3)25-36(4)29-38)44-30-39(32-50(44)45(51)42-31-48-21-20-43(42)49-22-14-15-23-49)53-54(46(5,6)7,40-16-10-8-11-17-40)41-18-12-9-13-19-41/h8-13,16-21,24-29,31,39,44,52H,14-15,22-23,30,32H2,1-7H3/t39-,44+/m1/s1
InChIKeyVWGPSMKRFLHPQA-JFMFZUJVSA-N
XLogP8.01
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.06
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone (CID 164887282) is [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)c2cnccc2N2CCCC2)c1.
What is the InChIKey of [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
The InChIKey is VWGPSMKRFLHPQA-JFMFZUJVSA-N. The full InChI is InChI=1S/C47H55N3O3Si/c1-33-24-34(2)27-37(26-33)47(52,38-28-35(3)25-36(4)29-38)44-30-39(32-50(44)45(51)42-31-48-21-20-43(42)49-22-14-15-23-49)53-54(46(5,6)7,40-16-10-8-11-17-40)41-18-12-9-13-19-41/h8-13,16-21,24-29,31,39,44,52H,14-15,22-23,30,32H2,1-7H3/t39-,44+/m1/s1.
What are the key properties of [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone?
[(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone has a molecular weight of 738.06 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 164887282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).