N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide

C45H50N4O7Si — CID 162345886

IUPACN-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2OC(n3cnc4c(NC(=O)c5ccccc5)nccc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H50N4O7Si/c1-44(2,3)57(6,7)56-40-39(50)37(55-43(40)49-29-47-38-36(49)26-27-46-41(38)48-42(51)30-14-10-8-11-15-30)28-54-45(31-16-12-9-13-17-31,32-18-22-34(52-4)23-19-32)33-20-24-35(53-5)25-21-33/h8-27,29,37,39-40,43,50H,28H2,1-7H3,(H,46,48,51)/t37-,39-,40-,43?/m1/s1
InChIKeyCBNDZXNJFHCPAJ-CTNQZOTQSA-N
MW787.00 g/mol
LogP8.36
Rot. Bonds13

About N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide

N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide (PubChem CID 162345886) has the molecular formula C45H50N4O7Si and a molecular weight of 787.00 g/mol. Its IUPAC name is N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
PubChem CID162345886
Molecular FormulaC45H50N4O7Si
Molecular Weight787.00 g/mol
Exact Mass786.34
IUPAC NameN-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2OC(n3cnc4c(NC(=O)c5ccccc5)nccc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H50N4O7Si/c1-44(2,3)57(6,7)56-40-39(50)37(55-43(40)49-29-47-38-36(49)26-27-46-41(38)48-42(51)30-14-10-8-11-15-30)28-54-45(31-16-12-9-13-17-31,32-18-22-34(52-4)23-19-32)33-20-24-35(53-5)25-21-33/h8-27,29,37,39-40,43,50H,28H2,1-7H3,(H,46,48,51)/t37-,39-,40-,43?/m1/s1
InChIKeyCBNDZXNJFHCPAJ-CTNQZOTQSA-N
XLogP8.36
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655
3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 140856538

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide?
The IUPAC name of N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide (CID 162345886) is N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide?
The canonical SMILES for N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide is COc1ccc(C(OC[C@H]2OC(n3cnc4c(NC(=O)c5ccccc5)nccc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide?
The InChIKey is CBNDZXNJFHCPAJ-CTNQZOTQSA-N. The full InChI is InChI=1S/C45H50N4O7Si/c1-44(2,3)57(6,7)56-40-39(50)37(55-43(40)49-29-47-38-36(49)26-27-46-41(38)48-42(51)30-14-10-8-11-15-30)28-54-45(31-16-12-9-13-17-31,32-18-22-34(52-4)23-19-32)33-20-24-35(53-5)25-21-33/h8-27,29,37,39-40,43,50H,28H2,1-7H3,(H,46,48,51)/t37-,39-,40-,43?/m1/s1.
What are the key properties of N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide?
N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide has a molecular weight of 787.00 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide is sourced from PubChem (CID 162345886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).