tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate

C34H46BrN3O4Si — CID 159511765

IUPACtert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(Br)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H46BrN3O4Si/c1-22-20-38(21-25(17-31(40)41-33(2,3)4)32(22)42-43(8,9)34(5,6)7)29-14-15-36-19-24(29)16-30(39)27-13-11-23-10-12-26(35)18-28(23)37-27/h10-15,18-19,22,25,32H,16-17,20-21H2,1-9H3/t22-,25+,32+/m0/s1
InChIKeyMARPUQQNVSINKT-MEMCXCBBSA-N
MW668.75 g/mol
LogP8.01
Rot. Bonds8

About tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate

tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate (PubChem CID 159511765) has the molecular formula C34H46BrN3O4Si and a molecular weight of 668.75 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate
PubChem CID159511765
Molecular FormulaC34H46BrN3O4Si
Molecular Weight668.75 g/mol
Exact Mass667.24
IUPAC Nametert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate
SMILESC[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(Br)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H46BrN3O4Si/c1-22-20-38(21-25(17-31(40)41-33(2,3)4)32(22)42-43(8,9)34(5,6)7)29-14-15-36-19-24(29)16-30(39)27-13-11-23-10-12-26(35)18-28(23)37-27/h10-15,18-19,22,25,32H,16-17,20-21H2,1-9H3/t22-,25+,32+/m0/s1
InChIKeyMARPUQQNVSINKT-MEMCXCBBSA-N
XLogP8.01
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate (CID 159511765) is tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate is C[C@H]1CN(c2ccncc2CC(=O)c2ccc3ccc(Br)cc3n2)C[C@@H](CC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate?
The InChIKey is MARPUQQNVSINKT-MEMCXCBBSA-N. The full InChI is InChI=1S/C34H46BrN3O4Si/c1-22-20-38(21-25(17-31(40)41-33(2,3)4)32(22)42-43(8,9)34(5,6)7)29-14-15-36-19-24(29)16-30(39)27-13-11-23-10-12-26(35)18-28(23)37-27/h10-15,18-19,22,25,32H,16-17,20-21H2,1-9H3/t22-,25+,32+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate?
tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate has a molecular weight of 668.75 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4R,5S)-1-[3-[2-(7-bromoquinolin-2-yl)-2-oxoethyl]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 159511765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).