4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline

C52H66BN7O8S2Si — CID 175182747

IUPAC4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline
SMILESCC1(C)OB(c2cccc3c2CCCN3)OC1(C)C.COc1ccc(Cc2cc(S(=O)(=O)CC[Si](C)(C)C)c(S(N)(=O)=O)c(-c3nnn(Cc4ccc(OC)cc4)n3)c2-c2cccc3c2CCCN3)cc1
InChIInChI=1S/C37H44N6O6S2Si.C15H22BNO2/c1-48-28-15-11-25(12-16-28)22-27-23-33(50(44,45)20-21-52(3,4)5)36(51(38,46)47)35(34(27)31-8-6-10-32-30(31)9-7-19-39-32)37-40-42-43(41-37)24-26-13-17-29(49-2)18-14-26;1-14(2)15(3,4)19-16(18-14)12-8-5-9-13-11(12)7-6-10-17-13/h6,8,10-18,23,39H,7,9,19-22,24H2,1-5H3,(H2,38,46,47);5,8-9,17H,6-7,10H2,1-4H3
InChIKeyCNARMVYMBZXEKJ-UHFFFAOYSA-N
MW1020.17 g/mol
LogP8.12
Rot. Bonds14

About 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline

4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 175182747) has the molecular formula C52H66BN7O8S2Si and a molecular weight of 1020.17 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID175182747
Molecular FormulaC52H66BN7O8S2Si
Molecular Weight1020.17 g/mol
Exact Mass1019.43
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline
SMILESCC1(C)OB(c2cccc3c2CCCN3)OC1(C)C.COc1ccc(Cc2cc(S(=O)(=O)CC[Si](C)(C)C)c(S(N)(=O)=O)c(-c3nnn(Cc4ccc(OC)cc4)n3)c2-c2cccc3c2CCCN3)cc1
InChIInChI=1S/C37H44N6O6S2Si.C15H22BNO2/c1-48-28-15-11-25(12-16-28)22-27-23-33(50(44,45)20-21-52(3,4)5)36(51(38,46)47)35(34(27)31-8-6-10-32-30(31)9-7-19-39-32)37-40-42-43(41-37)24-26-13-17-29(49-2)18-14-26;1-14(2)15(3,4)19-16(18-14)12-8-5-9-13-11(12)7-6-10-17-13/h6,8,10-18,23,39H,7,9,19-22,24H2,1-5H3,(H2,38,46,47);5,8-9,17H,6-7,10H2,1-4H3
InChIKeyCNARMVYMBZXEKJ-UHFFFAOYSA-N
XLogP8.12
TPSA198.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.17
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline (CID 175182747) is 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline is CC1(C)OB(c2cccc3c2CCCN3)OC1(C)C.COc1ccc(Cc2cc(S(=O)(=O)CC[Si](C)(C)C)c(S(N)(=O)=O)c(-c3nnn(Cc4ccc(OC)cc4)n3)c2-c2cccc3c2CCCN3)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is CNARMVYMBZXEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O6S2Si.C15H22BNO2/c1-48-28-15-11-25(12-16-28)22-27-23-33(50(44,45)20-21-52(3,4)5)36(51(38,46)47)35(34(27)31-8-6-10-32-30(31)9-7-19-39-32)37-40-42-43(41-37)24-26-13-17-29(49-2)18-14-26;1-14(2)15(3,4)19-16(18-14)12-8-5-9-13-11(12)7-6-10-17-13/h6,8,10-18,23,39H,7,9,19-22,24H2,1-5H3,(H2,38,46,47);5,8-9,17H,6-7,10H2,1-4H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline?
4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 1020.17 g/mol, XLogP of 8.12, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-(1,2,3,4-tetrahydroquinolin-5-yl)-6-(2-trimethylsilylethylsulfonyl)benzenesulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 175182747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).