tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate

C45H57FN4O7 — CID 171560265

IUPACtert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N1C(O[C@@H]2CC(c3nc(C(C)(F)CO)nc4c3oc3ccccc34)C[C@H](CC(=O)OC(C)(C)C)C2)=CCc2ccccc21
InChIInChI=1S/C45H57FN4O7/c1-27-25-49(42(53)57-44(5,6)7)20-19-33(27)50-34-15-11-9-13-29(34)17-18-36(50)54-31-22-28(23-37(52)56-43(2,3)4)21-30(24-31)38-40-39(32-14-10-12-16-35(32)55-40)48-41(47-38)45(8,46)26-51/h9-16,18,27-28,30-31,33,51H,17,19-26H2,1-8H3/t27-,28-,30?,31-,33-,45?/m0/s1
InChIKeyGZDLYUAERQLSMY-ONRKCVDDSA-N
MW784.97 g/mol
LogP9.10
Rot. Bonds8

About tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 171560265) has the molecular formula C45H57FN4O7 and a molecular weight of 784.97 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate
PubChem CID171560265
Molecular FormulaC45H57FN4O7
Molecular Weight784.97 g/mol
Exact Mass784.42
IUPAC Nametert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N1C(O[C@@H]2CC(c3nc(C(C)(F)CO)nc4c3oc3ccccc34)C[C@H](CC(=O)OC(C)(C)C)C2)=CCc2ccccc21
InChIInChI=1S/C45H57FN4O7/c1-27-25-49(42(53)57-44(5,6)7)20-19-33(27)50-34-15-11-9-13-29(34)17-18-36(50)54-31-22-28(23-37(52)56-43(2,3)4)21-30(24-31)38-40-39(32-14-10-12-16-35(32)55-40)48-41(47-38)45(8,46)26-51/h9-16,18,27-28,30-31,33,51H,17,19-26H2,1-8H3/t27-,28-,30?,31-,33-,45?/m0/s1
InChIKeyGZDLYUAERQLSMY-ONRKCVDDSA-N
XLogP9.10
TPSA127.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate (CID 171560265) is tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N1C(O[C@@H]2CC(c3nc(C(C)(F)CO)nc4c3oc3ccccc34)C[C@H](CC(=O)OC(C)(C)C)C2)=CCc2ccccc21.
What is the InChIKey of tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is GZDLYUAERQLSMY-ONRKCVDDSA-N. The full InChI is InChI=1S/C45H57FN4O7/c1-27-25-49(42(53)57-44(5,6)7)20-19-33(27)50-34-15-11-9-13-29(34)17-18-36(50)54-31-22-28(23-37(52)56-43(2,3)4)21-30(24-31)38-40-39(32-14-10-12-16-35(32)55-40)48-41(47-38)45(8,46)26-51/h9-16,18,27-28,30-31,33,51H,17,19-26H2,1-8H3/t27-,28-,30?,31-,33-,45?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 784.97 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[2-[(1S,5S)-3-[2-(2-fluoro-1-hydroxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]oxy-4H-quinolin-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 171560265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).