N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide

C39H42N4O6Si — CID 23900642

IUPACN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)Nc4ccc(-n5[nH]c6ccccc6c5=O)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H42N4O6Si/c1-25-36(50(3,4)29-17-15-28(48-2)16-18-29)34(23-35(45)42(20-21-44)24-26-10-6-5-7-11-26)49-39(25)31-22-27(14-19-33(31)40-38(39)47)43-37(46)30-12-8-9-13-32(30)41-43/h5-19,22,25,34,36,41,44H,20-21,23-24H2,1-4H3,(H,40,47)/t25-,34+,36-,39+/m1/s1
InChIKeyQEYKHKORMJOYKR-WARZIPFBSA-N
MW690.87 g/mol
LogP4.91
Rot. Bonds10

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23900642) has the molecular formula C39H42N4O6Si and a molecular weight of 690.87 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
PubChem CID23900642
Molecular FormulaC39H42N4O6Si
Molecular Weight690.87 g/mol
Exact Mass690.29
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)Nc4ccc(-n5[nH]c6ccccc6c5=O)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H42N4O6Si/c1-25-36(50(3,4)29-17-15-28(48-2)16-18-29)34(23-35(45)42(20-21-44)24-26-10-6-5-7-11-26)49-39(25)31-22-27(14-19-33(31)40-38(39)47)43-37(46)30-12-8-9-13-32(30)41-43/h5-19,22,25,34,36,41,44H,20-21,23-24H2,1-4H3,(H,40,47)/t25-,34+,36-,39+/m1/s1
InChIKeyQEYKHKORMJOYKR-WARZIPFBSA-N
XLogP4.91
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.87
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide with MolForge

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
CID 23815638
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(1-oxophthalazin-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23900300
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816097
methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23984248
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872364
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-iodo-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872360
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757591
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816067
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23816814
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-(N-formylanilino)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23900303
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816841
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23956297

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide (CID 23900642) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)Nc4ccc(-n5[nH]c6ccccc6c5=O)cc43)[C@@H]2C)cc1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The InChIKey is QEYKHKORMJOYKR-WARZIPFBSA-N. The full InChI is InChI=1S/C39H42N4O6Si/c1-25-36(50(3,4)29-17-15-28(48-2)16-18-29)34(23-35(45)42(20-21-44)24-26-10-6-5-7-11-26)49-39(25)31-22-27(14-19-33(31)40-38(39)47)43-37(46)30-12-8-9-13-32(30)41-43/h5-19,22,25,34,36,41,44H,20-21,23-24H2,1-4H3,(H,40,47)/t25-,34+,36-,39+/m1/s1.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 690.87 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23900642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).