tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate

C28H29Cl2N3O4 — CID 91127901

IUPACtert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCOc1ccc(Cn2cc3c(-c4ccc(Cl)cc4Cl)c(CNC(=O)OC(C)(C)C)c(C)nc3c2O)cc1
InChIInChI=1S/C28H29Cl2N3O4/c1-16-21(13-31-27(35)37-28(2,3)4)24(20-11-8-18(29)12-23(20)30)22-15-33(26(34)25(22)32-16)14-17-6-9-19(36-5)10-7-17/h6-12,15,34H,13-14H2,1-5H3,(H,31,35)
InChIKeySMSJSNZEXZGAPL-UHFFFAOYSA-N
MW542.46 g/mol
LogP7.11
Rot. Bonds6

About tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate

tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate (PubChem CID 91127901) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate
PubChem CID91127901
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Nametert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCOc1ccc(Cn2cc3c(-c4ccc(Cl)cc4Cl)c(CNC(=O)OC(C)(C)C)c(C)nc3c2O)cc1
InChIInChI=1S/C28H29Cl2N3O4/c1-16-21(13-31-27(35)37-28(2,3)4)24(20-11-8-18(29)12-23(20)30)22-15-33(26(34)25(22)32-16)14-17-6-9-19(36-5)10-7-17/h6-12,15,34H,13-14H2,1-5H3,(H,31,35)
InChIKeySMSJSNZEXZGAPL-UHFFFAOYSA-N
XLogP7.11
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
CID 136610569
tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 136500256
4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231403
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 91326310
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 136654166
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
2-[4-(2,4-dichlorophenyl)-2-[2-(4-methoxyphenyl)ethenyl]imidazol-1-yl]-N-(3,3-dimethylbutyl)acetamide
CID 91033097
2-[4-(2,4-dichlorophenyl)-2-[2-(4-methoxyphenyl)ethenyl]imidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 67049023
5-(2,4-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51057984
tert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4886835
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 67117899
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate (CID 91127901) is tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate is COc1ccc(Cn2cc3c(-c4ccc(Cl)cc4Cl)c(CNC(=O)OC(C)(C)C)c(C)nc3c2O)cc1.
What is the InChIKey of tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The InChIKey is SMSJSNZEXZGAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-16-21(13-31-27(35)37-28(2,3)4)24(20-11-8-18(29)12-23(20)30)22-15-33(26(34)25(22)32-16)14-17-6-9-19(36-5)10-7-17/h6-12,15,34H,13-14H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate has a molecular weight of 542.46 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 91127901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).