methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate

C46H63N5O8 — CID 121376374

IUPACmethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C46H63N5O8/c1-29-33(31-13-15-36(48-37(31)39(54)58-41(2,3)4)50-17-16-30-34(21-50)32(38(53)56-11)12-14-35(30)52)20-47-51(29)28-45-23-43(8)22-44(9,24-45)26-46(25-43,27-45)57-19-18-49(10)40(55)59-42(5,6)7/h12-15,20,52H,16-19,21-28H2,1-11H3
InChIKeyMTDWZGLASURZHA-UHFFFAOYSA-N
MW814.04 g/mol
LogP8.27
Rot. Bonds10

About methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121376374) has the molecular formula C46H63N5O8 and a molecular weight of 814.04 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121376374
Molecular FormulaC46H63N5O8
Molecular Weight814.04 g/mol
Exact Mass813.47
IUPAC Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C46H63N5O8/c1-29-33(31-13-15-36(48-37(31)39(54)58-41(2,3)4)50-17-16-30-34(21-50)32(38(53)56-11)12-14-35(30)52)20-47-51(29)28-45-23-43(8)22-44(9,24-45)26-46(25-43,27-45)57-19-18-49(10)40(55)59-42(5,6)7/h12-15,20,52H,16-19,21-28H2,1-11H3
InChIKeyMTDWZGLASURZHA-UHFFFAOYSA-N
XLogP8.27
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.04
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121376374) is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(O)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.
What is the InChIKey of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is MTDWZGLASURZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N5O8/c1-29-33(31-13-15-36(48-37(31)39(54)58-41(2,3)4)50-17-16-30-34(21-50)32(38(53)56-11)12-14-35(30)52)20-47-51(29)28-45-23-43(8)22-44(9,24-45)26-46(25-43,27-45)57-19-18-49(10)40(55)59-42(5,6)7/h12-15,20,52H,16-19,21-28H2,1-11H3.
What are the key properties of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 814.04 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).