methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate

C42H55N3O7SSi — CID 159980457

IUPACmethyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCC[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)c4)CC3)C2)s1
InChIInChI=1S/C42H55N3O7SSi/c1-41(2,3)54(5,6)52-34(31-14-16-33(46)38-32(31)15-19-37(47)43-38)13-8-7-10-29-11-9-12-30(26-29)27-44-22-20-42(21-23-44)28-45(24-25-51-42)39(48)35-17-18-36(53-35)40(49)50-4/h9,11-12,14-19,26,34,46H,7-8,10,13,20-25,27-28H2,1-6H3,(H,43,47)/t34-/m0/s1
InChIKeyOFRSUTFCIVYKBA-UMSFTDKQSA-N
MW774.07 g/mol
LogP8.06
Rot. Bonds12

About methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate

methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate (PubChem CID 159980457) has the molecular formula C42H55N3O7SSi and a molecular weight of 774.07 g/mol. Its IUPAC name is methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate
PubChem CID159980457
Molecular FormulaC42H55N3O7SSi
Molecular Weight774.07 g/mol
Exact Mass773.35
IUPAC Namemethyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCC[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)c4)CC3)C2)s1
InChIInChI=1S/C42H55N3O7SSi/c1-41(2,3)54(5,6)52-34(31-14-16-33(46)38-32(31)15-19-37(47)43-38)13-8-7-10-29-11-9-12-30(26-29)27-44-22-20-42(21-23-44)28-45(24-25-51-42)39(48)35-17-18-36(53-35)40(49)50-4/h9,11-12,14-19,26,34,46H,7-8,10,13,20-25,27-28H2,1-6H3,(H,43,47)/t34-/m0/s1
InChIKeyOFRSUTFCIVYKBA-UMSFTDKQSA-N
XLogP8.06
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.07
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-[9-[[3-[2-[[2-[2-oxo-8-(2,2,2-trifluoroacetyl)oxy-1H-quinolin-5-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
CID 87342638
8-hydroxy-5-[1-hydroxy-2-[2-[3-[[4-(2-pentan-3-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 143843659
N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
CID 142313583
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[4-(5-propan-2-ylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propan-2-yl]-N-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]carbamate
CID 67292105
[2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
CID 87342935
5-[9-[[3-[2-[[2-[2-oxo-4-(2,2,2-trifluoroacetyl)oxy-3H-1,3-benzothiazol-7-yl]-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylic acid
CID 87343109
5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 172820930
3-[2-[3-[2-[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]-N-butyl-N-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide
CID 142313648
[1-hydroxy-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-4-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]butan-2-yl] N-(2-methylpropyl)carbamate
CID 142785062
5-[2-[2-[3-[[2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 143843597
4-hydroxy-7-[1-hydroxy-2-[2-[3-[[4-(5-propylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 76698000
N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-(5-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
CID 134394775

Frequently Asked Questions

What is the IUPAC name of methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate (CID 159980457) is methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCC[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)c4)CC3)C2)s1.
What is the InChIKey of methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate?
The InChIKey is OFRSUTFCIVYKBA-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H55N3O7SSi/c1-41(2,3)54(5,6)52-34(31-14-16-33(46)38-32(31)15-19-37(47)43-38)13-8-7-10-29-11-9-12-30(26-29)27-44-22-20-42(21-23-44)28-45(24-25-51-42)39(48)35-17-18-36(53-35)40(49)50-4/h9,11-12,14-19,26,34,46H,7-8,10,13,20-25,27-28H2,1-6H3,(H,43,47)/t34-/m0/s1.
What are the key properties of methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate?
methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate has a molecular weight of 774.07 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[9-[[3-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 159980457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).