tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

C38H58BN5O5Si — CID 140763602

IUPACtert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H58BN5O5Si/c1-25-23-44(24-31(43-34(45)46-35(2,3)4)33(25)47-50(12,13)36(5,6)7)32-18-19-40-22-30(32)41-21-28-17-15-26-14-16-27(20-29(26)42-28)39-48-37(8,9)38(10,11)49-39/h14-20,22,25,31,33,41H,21,23-24H2,1-13H3,(H,43,45)/t25-,31+,33+/m0/s1
InChIKeyGDAXTAHZUUHNAY-XLXQYCJGSA-N
MW703.81 g/mol
LogP7.28
Rot. Bonds8

About tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 140763602) has the molecular formula C38H58BN5O5Si and a molecular weight of 703.81 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID140763602
Molecular FormulaC38H58BN5O5Si
Molecular Weight703.81 g/mol
Exact Mass703.43
IUPAC Nametert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H58BN5O5Si/c1-25-23-44(24-31(43-34(45)46-35(2,3)4)33(25)47-50(12,13)36(5,6)7)32-18-19-40-22-30(32)41-21-28-17-15-26-14-16-27(20-29(26)42-28)39-48-37(8,9)38(10,11)49-39/h14-20,22,25,31,33,41H,21,23-24H2,1-13H3,(H,43,45)/t25-,31+,33+/m0/s1
InChIKeyGDAXTAHZUUHNAY-XLXQYCJGSA-N
XLogP7.28
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.81
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 140763593
tert-butyl N-[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86705227
tert-butyl N-[(3R,4R,5S)-1-[3-[[3-amino-7-(oxan-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamate
CID 86726918
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[(2-cyclopropylfuro[2,3-b]pyridine-6-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 131745325
[2-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90280952
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
tert-butyl N-[(3R,4R,5S)-1-[3-[[6-[4-(2-cyanopropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]carbamate
CID 129206761
[1-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
CID 90015132
tert-butyl N-[1-[3-[[6-[2,6-difluoro-4-(3-hydroxyoxolan-3-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199454
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
tert-butyl N-[1-(3-amino-4-pyridinyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
CID 77419825
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 140763602) is tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NCc2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is GDAXTAHZUUHNAY-XLXQYCJGSA-N. The full InChI is InChI=1S/C38H58BN5O5Si/c1-25-23-44(24-31(43-34(45)46-35(2,3)4)33(25)47-50(12,13)36(5,6)7)32-18-19-40-22-30(32)41-21-28-17-15-26-14-16-27(20-29(26)42-28)39-48-37(8,9)38(10,11)49-39/h14-20,22,25,31,33,41H,21,23-24H2,1-13H3,(H,43,45)/t25-,31+,33+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 703.81 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 140763602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).