(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide

C46H63N9O3S — CID 170596744

About (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide

(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide (PubChem CID 170596744) has the molecular formula C46H63N9O3S and a molecular weight of 822.14 g/mol. Its IUPAC name is (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide
• PubChem CID: 170596744
• Molecular Formula: C46H63N9O3S
• Molecular Weight: 822.14 g/mol
• Exact Mass: 821.48
• IUPAC Name: (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide
• SMILES: [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccc(C)cc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC(C)(C)CC(OCCN5CCCC5)(CC(C)(C)C3)C4)c2C)C(=C(O)O)N1
• InChI: InChI=1S/C46H63N9O3S/c1-29-12-14-35-36(21-29)59-42(50-35)52-39(47)30(2)32-11-10-18-54(40(32)48)37-15-13-33(38(51-37)41(56)57)34-22-49-55(31(34)3)28-45-23-43(4,5)25-46(27-45,26-44(6,7)24-45)58-20-19-53-16-8-9-17-53/h12-15,21-22,48,51,56-57H,8-11,16-20,23-28H2,1-7H3,(H2,47,50,52)/b32-30-,48-40-
• InChIKey: QWLSMUMNUDOKSO-VGUBJEGBSA-N
• XLogP: 9.17
• TPSA: 161.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.14
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide?

The IUPAC name of (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide (CID 170596744) is (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide.

What is the SMILES notation for (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide?

The canonical SMILES for (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide is [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccc(C)cc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC(C)(C)CC(OCCN5CCCC5)(CC(C)(C)C3)C4)c2C)C(=C(O)O)N1.

What is the InChIKey of (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide?

The InChIKey is QWLSMUMNUDOKSO-VGUBJEGBSA-N. The full InChI is InChI=1S/C46H63N9O3S/c1-29-12-14-35-36(21-29)59-42(50-35)52-39(47)30(2)32-11-10-18-54(40(32)48)37-15-13-33(38(51-37)41(56)57)34-22-49-55(31(34)3)28-45-23-43(4,5)25-46(27-45,26-44(6,7)24-45)58-20-19-53-16-8-9-17-53/h12-15,21-22,48,51,56-57H,8-11,16-20,23-28H2,1-7H3,(H2,47,50,52)/b32-30-,48-40-.

What are the key properties of (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide?

(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide has a molecular weight of 822.14 g/mol, XLogP of 9.17, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide is sourced from PubChem (CID 170596744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).