methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C42H60N4O8S — CID 164591628

About methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 164591628) has the molecular formula C42H60N4O8S and a molecular weight of 781.03 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• PubChem CID: 164591628
• Molecular Formula: C42H60N4O8S
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.41
• IUPAC Name: methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• SMILES: COC(=O)c1cccc2c1CN(c1ccc(C(=C/N)/C(C)=N/CC3(C)CC4(C)CC(C)(C)CC(OCCOS(C)(=O)=O)(C3)C4)c(C(=O)OC(C)(C)C)n1)CC2
• InChI: InChI=1S/C42H60N4O8S/c1-28(44-27-41(8)24-40(7)22-39(5,6)23-42(25-40,26-41)52-18-19-53-55(10,49)50)32(20-43)30-14-15-34(45-35(30)37(48)54-38(2,3)4)46-17-16-29-12-11-13-31(33(29)21-46)36(47)51-9/h11-15,20H,16-19,21-27,43H2,1-10H3/b32-20+,44-28+
• InChIKey: DKLCUONNXNQLMH-VZHCCQESSA-N
• XLogP: 6.89
• TPSA: 159.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The IUPAC name of methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 164591628) is methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

What is the SMILES notation for methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The canonical SMILES for methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(C(=C/N)/C(C)=N/CC3(C)CC4(C)CC(C)(C)CC(OCCOS(C)(=O)=O)(C3)C4)c(C(=O)OC(C)(C)C)n1)CC2.

What is the InChIKey of methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The InChIKey is DKLCUONNXNQLMH-VZHCCQESSA-N. The full InChI is InChI=1S/C42H60N4O8S/c1-28(44-27-41(8)24-40(7)22-39(5,6)23-42(25-40,26-41)52-18-19-53-55(10,49)50)32(20-43)30-14-15-34(45-35(30)37(48)54-38(2,3)4)46-17-16-29-12-11-13-31(33(29)21-46)36(47)51-9/h11-15,20H,16-19,21-27,43H2,1-10H3/b32-20+,44-28+.

What are the key properties of methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 781.03 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-1-amino-3-[[1,3,7,7-tetramethyl-5-(2-methylsulfonyloxyethoxy)-3-bicyclo[3.3.1]nonanyl]methylimino]but-1-en-2-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 164591628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).