tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate

C46H55N7O4S — CID 175367830

IUPACtert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate
SMILESCc1c(C2Cc3ccc(-c4cccc(C(=O)OC(C)(C)C)n4)cc3N(C(=O)Nc3nc4ccccc4s3)C2)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C46H55N7O4S/c1-29-33(20-48-53(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)56-17-16-47)32-18-31-15-14-30(34-11-9-12-36(49-34)39(54)57-42(2,3)4)19-37(31)52(21-32)41(55)51-40-50-35-10-7-8-13-38(35)58-40/h7-15,19-20,32H,16-18,21-28,47H2,1-6H3,(H,50,51,55)
InChIKeyAMOSHHKNUHZTIE-UHFFFAOYSA-N
MW802.06 g/mol
LogP9.29
Rot. Bonds9

About tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate

tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate (PubChem CID 175367830) has the molecular formula C46H55N7O4S and a molecular weight of 802.06 g/mol. Its IUPAC name is tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate
PubChem CID175367830
Molecular FormulaC46H55N7O4S
Molecular Weight802.06 g/mol
Exact Mass801.40
IUPAC Nametert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate
SMILESCc1c(C2Cc3ccc(-c4cccc(C(=O)OC(C)(C)C)n4)cc3N(C(=O)Nc3nc4ccccc4s3)C2)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C46H55N7O4S/c1-29-33(20-48-53(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)56-17-16-47)32-18-31-15-14-30(34-11-9-12-36(49-34)39(54)57-42(2,3)4)19-37(31)52(21-32)41(55)51-40-50-35-10-7-8-13-38(35)58-40/h7-15,19-20,32H,16-18,21-28,47H2,1-6H3,(H,50,51,55)
InChIKeyAMOSHHKNUHZTIE-UHFFFAOYSA-N
XLogP9.29
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate (CID 175367830) is tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate is Cc1c(C2Cc3ccc(-c4cccc(C(=O)OC(C)(C)C)n4)cc3N(C(=O)Nc3nc4ccccc4s3)C2)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2.
What is the InChIKey of tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate?
The InChIKey is AMOSHHKNUHZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O4S/c1-29-33(20-48-53(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)56-17-16-47)32-18-31-15-14-30(34-11-9-12-36(49-34)39(54)57-42(2,3)4)19-37(31)52(21-32)41(55)51-40-50-35-10-7-8-13-38(35)58-40/h7-15,19-20,32H,16-18,21-28,47H2,1-6H3,(H,50,51,55).
What are the key properties of tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate?
tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate has a molecular weight of 802.06 g/mol, XLogP of 9.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 175367830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).