tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C46H55N7O4S — CID 167222849

IUPACtert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC4(C)CC(OCCN)(C1)C32C4
InChIInChI=1S/C46H55N7O4S/c1-28-32(20-48-53(28)27-44-25-43(6)22-42(5)23-45(26-44,56-19-17-47)46(43,44)24-42)30-14-15-36(50-37(30)39(55)57-41(2,3)4)52-18-16-29-10-9-11-31(33(29)21-52)38(54)51-40-49-34-12-7-8-13-35(34)58-40/h7-15,20,38,54H,16-19,21-27,47H2,1-6H3,(H,49,51)
InChIKeyWQFBYPYBXDLQPJ-UHFFFAOYSA-N
MW802.06 g/mol
LogP8.19
Rot. Bonds11

About tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 167222849) has the molecular formula C46H55N7O4S and a molecular weight of 802.06 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
PubChem CID167222849
Molecular FormulaC46H55N7O4S
Molecular Weight802.06 g/mol
Exact Mass801.40
IUPAC Nametert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC4(C)CC(OCCN)(C1)C32C4
InChIInChI=1S/C46H55N7O4S/c1-28-32(20-48-53(28)27-44-25-43(6)22-42(5)23-45(26-44,56-19-17-47)46(43,44)24-42)30-14-15-36(50-37(30)39(55)57-41(2,3)4)52-18-16-29-10-9-11-31(33(29)21-52)38(54)51-40-49-34-12-7-8-13-35(34)58-40/h7-15,20,38,54H,16-19,21-27,47H2,1-6H3,(H,49,51)
InChIKeyWQFBYPYBXDLQPJ-UHFFFAOYSA-N
XLogP8.19
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 167222849) is tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC4(C)CC(OCCN)(C1)C32C4.
What is the InChIKey of tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The InChIKey is WQFBYPYBXDLQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O4S/c1-28-32(20-48-53(28)27-44-25-43(6)22-42(5)23-45(26-44,56-19-17-47)46(43,44)24-42)30-14-15-36(50-37(30)39(55)57-41(2,3)4)52-18-16-29-10-9-11-31(33(29)21-52)38(54)51-40-49-34-12-7-8-13-35(34)58-40/h7-15,20,38,54H,16-19,21-27,47H2,1-6H3,(H,49,51).
What are the key properties of tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 802.06 g/mol, XLogP of 8.19, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[3-(2-aminoethoxy)-1,7-dimethyl-5-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]-6-[8-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 167222849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).