tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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

C46H53N9O4S — CID 175367922

IUPACtert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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=[N+]=[N-])(C3)C2
InChIInChI=1S/C46H53N9O4S/c1-29-33(20-49-55(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)58-17-16-48-53-47)32-18-31-15-14-30(34-11-9-12-36(50-34)39(56)59-42(2,3)4)19-37(31)54(21-32)41(57)52-40-51-35-10-7-8-13-38(35)60-40/h7-15,19-20,32H,16-18,21-28H2,1-6H3,(H,51,52,57)
InChIKeyNEBZJQNJSDIDMR-UHFFFAOYSA-N
MW828.06 g/mol
LogP10.64
Rot. Bonds10

About tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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-azidoethoxy)-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 175367922) has the molecular formula C46H53N9O4S and a molecular weight of 828.06 g/mol. Its IUPAC name is tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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-azidoethoxy)-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 CID175367922
Molecular FormulaC46H53N9O4S
Molecular Weight828.06 g/mol
Exact Mass827.39
IUPAC Nametert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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=[N+]=[N-])(C3)C2
InChIInChI=1S/C46H53N9O4S/c1-29-33(20-49-55(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)58-17-16-48-53-47)32-18-31-15-14-30(34-11-9-12-36(50-34)39(56)59-42(2,3)4)19-37(31)54(21-32)41(57)52-40-51-35-10-7-8-13-38(35)60-40/h7-15,19-20,32H,16-18,21-28H2,1-6H3,(H,51,52,57)
InChIKeyNEBZJQNJSDIDMR-UHFFFAOYSA-N
XLogP10.64
TPSA160.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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-azidoethoxy)-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 175367922) is tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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-azidoethoxy)-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-azidoethoxy)-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=[N+]=[N-])(C3)C2.
What is the InChIKey of tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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 NEBZJQNJSDIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N9O4S/c1-29-33(20-49-55(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)58-17-16-48-53-47)32-18-31-15-14-30(34-11-9-12-36(50-34)39(56)59-42(2,3)4)19-37(31)54(21-32)41(57)52-40-51-35-10-7-8-13-38(35)60-40/h7-15,19-20,32H,16-18,21-28H2,1-6H3,(H,51,52,57).
What are the key properties of tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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-azidoethoxy)-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 828.06 g/mol, XLogP of 10.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[1-[[3-(2-azidoethoxy)-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 175367922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).