N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide

C38H45IN4O4Si — CID 166460532

IUPACN-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3c(I)c(CNC(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3cc2C)cc1
InChIInChI=1S/C38H45IN4O4Si/c1-27-22-33-36(35(39)34(43(33)26-47-20-21-48(4,5)6)23-40-38(44)30-10-8-7-9-11-30)41-37(27)42(24-28-12-16-31(45-2)17-13-28)25-29-14-18-32(46-3)19-15-29/h7-19,22H,20-21,23-26H2,1-6H3,(H,40,44)
InChIKeyHZOIRFUGBPAFPK-UHFFFAOYSA-N
MW776.79 g/mol
LogP8.42
Rot. Bonds15

About N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide

N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide (PubChem CID 166460532) has the molecular formula C38H45IN4O4Si and a molecular weight of 776.79 g/mol. Its IUPAC name is N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide
PubChem CID166460532
Molecular FormulaC38H45IN4O4Si
Molecular Weight776.79 g/mol
Exact Mass776.23
IUPAC NameN-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3c(I)c(CNC(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3cc2C)cc1
InChIInChI=1S/C38H45IN4O4Si/c1-27-22-33-36(35(39)34(43(33)26-47-20-21-48(4,5)6)23-40-38(44)30-10-8-7-9-11-30)41-37(27)42(24-28-12-16-31(45-2)17-13-28)25-29-14-18-32(46-3)19-15-29/h7-19,22H,20-21,23-26H2,1-6H3,(H,40,44)
InChIKeyHZOIRFUGBPAFPK-UHFFFAOYSA-N
XLogP8.42
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.79
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methoxyphenyl)-4,6-dimethyl-3-pyridinyl]methyl]benzamide
CID 53148143
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17006669
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748
1-[5-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-1-one
CID 22477777
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 8947686
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-methoxybenzamide
CID 17008696
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831

Frequently Asked Questions

What is the IUPAC name of N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide (CID 166460532) is N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3c(I)c(CNC(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3cc2C)cc1.
What is the InChIKey of N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide?
The InChIKey is HZOIRFUGBPAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45IN4O4Si/c1-27-22-33-36(35(39)34(43(33)26-47-20-21-48(4,5)6)23-40-38(44)30-10-8-7-9-11-30)41-37(27)42(24-28-12-16-31(45-2)17-13-28)25-29-14-18-32(46-3)19-15-29/h7-19,22H,20-21,23-26H2,1-6H3,(H,40,44).
What are the key properties of N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide?
N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide has a molecular weight of 776.79 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzamide is sourced from PubChem (CID 166460532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).