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

C37H54N6O5Si — CID 86726918

IUPACtert-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
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54N6O5Si/c1-23-21-43(22-30(42-35(45)47-36(2,3)4)33(23)48-49(8,9)37(5,6)7)31-12-15-39-20-29(31)41-34(44)32-27(38)18-26-11-10-25(19-28(26)40-32)24-13-16-46-17-14-24/h10-12,15,18-20,23-24,30,33H,13-14,16-17,21-22,38H2,1-9H3,(H,41,44)(H,42,45)/t23-,30+,33+/m0/s1
InChIKeyRSIKXOPFDUZQLH-AGBIFLDSSA-N
MW690.96 g/mol
LogP7.10
Rot. Bonds7

About 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

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 (PubChem CID 86726918) has the molecular formula C37H54N6O5Si and a molecular weight of 690.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86726918
Molecular FormulaC37H54N6O5Si
Molecular Weight690.96 g/mol
Exact Mass690.39
IUPAC Nametert-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
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54N6O5Si/c1-23-21-43(22-30(42-35(45)47-36(2,3)4)33(23)48-49(8,9)37(5,6)7)31-12-15-39-20-29(31)41-34(44)32-27(38)18-26-11-10-25(19-28(26)40-32)24-13-16-46-17-14-24/h10-12,15,18-20,23-24,30,33H,13-14,16-17,21-22,38H2,1-9H3,(H,41,44)(H,42,45)/t23-,30+,33+/m0/s1
InChIKeyRSIKXOPFDUZQLH-AGBIFLDSSA-N
XLogP7.10
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
CID 90279644
[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)-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
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
[(3R,4S,5S)-3-amino-1-[3-[[3-amino-7-(1-methylpiperidin-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
CID 90279738
3-amino-N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(1-methylpiperidin-4-yl)quinoline-2-carboxamide
CID 90279648
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
methyl N-[3-amino-1-[3-[(3-amino-7-ethylquinoline-2-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 130421885
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-[(3R,4S,5S)-1-[3-[[3-carbamoyloxy-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamate
CID 90281582
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)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)-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?
The InChIKey is RSIKXOPFDUZQLH-AGBIFLDSSA-N. The full InChI is InChI=1S/C37H54N6O5Si/c1-23-21-43(22-30(42-35(45)47-36(2,3)4)33(23)48-49(8,9)37(5,6)7)31-12-15-39-20-29(31)41-34(44)32-27(38)18-26-11-10-25(19-28(26)40-32)24-13-16-46-17-14-24/h10-12,15,18-20,23-24,30,33H,13-14,16-17,21-22,38H2,1-9H3,(H,41,44)(H,42,45)/t23-,30+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 690.96 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86726918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).