N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C47H49N5O6Si — CID 23748739

IUPACN-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc([C@H](O)c6ccccc6)nn5)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)cc2)cc1
InChIInChI=1S/C47H49N5O6Si/c1-31-44(59(4,5)38-25-23-37(57-3)24-26-38)42(27-28-51-30-40(49-50-51)43(53)33-11-7-6-8-12-33)58-47(31)39-13-9-10-14-41(39)52(46(47)55)29-32-15-19-35(20-16-32)48-45(54)34-17-21-36(56-2)22-18-34/h6-26,30-31,42-44,53H,27-29H2,1-5H3,(H,48,54)/t31-,42+,43-,44-,47+/m1/s1
InChIKeyMQJRITCKUUPTAM-XERJUESASA-N
MW808.02 g/mol
LogP7.48
Rot. Bonds13

About N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23748739) has the molecular formula C47H49N5O6Si and a molecular weight of 808.02 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
PubChem CID23748739
Molecular FormulaC47H49N5O6Si
Molecular Weight808.02 g/mol
Exact Mass807.35
IUPAC NameN-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc([C@H](O)c6ccccc6)nn5)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)cc2)cc1
InChIInChI=1S/C47H49N5O6Si/c1-31-44(59(4,5)38-25-23-37(57-3)24-26-38)42(27-28-51-30-40(49-50-51)43(53)33-11-7-6-8-12-33)58-47(31)39-13-9-10-14-41(39)52(46(47)55)29-32-15-19-35(20-16-32)48-45(54)34-17-21-36(56-2)22-18-34/h6-26,30-31,42-44,53H,27-29H2,1-5H3,(H,48,54)/t31-,42+,43-,44-,47+/m1/s1
InChIKeyMQJRITCKUUPTAM-XERJUESASA-N
XLogP7.48
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.02
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23748739) is N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc([C@H](O)c6ccccc6)nn5)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is MQJRITCKUUPTAM-XERJUESASA-N. The full InChI is InChI=1S/C47H49N5O6Si/c1-31-44(59(4,5)38-25-23-37(57-3)24-26-38)42(27-28-51-30-40(49-50-51)43(53)33-11-7-6-8-12-33)58-47(31)39-13-9-10-14-41(39)52(46(47)55)29-32-15-19-35(20-16-32)48-45(54)34-17-21-36(56-2)22-18-34/h6-26,30-31,42-44,53H,27-29H2,1-5H3,(H,48,54)/t31-,42+,43-,44-,47+/m1/s1.
What are the key properties of N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?
N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 808.02 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23748739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).