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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate

C47H65N5O8 — CID 121376471

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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OC)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/C47H65N5O8/c1-30-34(21-48-52(30)29-46-24-44(8)23-45(9,25-46)27-47(26-44,28-46)58-20-19-50(10)41(55)60-43(5,6)7)32-14-16-37(49-38(32)40(54)59-42(2,3)4)51-18-17-31-35(22-51)33(39(53)57-12)13-15-36(31)56-11/h13-16,21H,17-20,22-29H2,1-12H3
InChIKeyFRUNJLJNUMBVLB-UHFFFAOYSA-N
MW828.06 g/mol
LogP8.57
Rot. Bonds11

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-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121376471) has the molecular formula C47H65N5O8 and a molecular weight of 828.06 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-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121376471
Molecular FormulaC47H65N5O8
Molecular Weight828.06 g/mol
Exact Mass827.48
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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(OC)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/C47H65N5O8/c1-30-34(21-48-52(30)29-46-24-44(8)23-45(9,25-46)27-47(26-44,28-46)58-20-19-50(10)41(55)60-43(5,6)7)32-14-16-37(49-38(32)40(54)59-42(2,3)4)51-18-17-31-35(22-51)33(39(53)57-12)13-15-36(31)56-11/h13-16,21H,17-20,22-29H2,1-12H3
InChIKeyFRUNJLJNUMBVLB-UHFFFAOYSA-N
XLogP8.57
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 58.57
H-Bond Donors ≤ 50
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-methoxy-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-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121376471) 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-methoxy-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-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(OC)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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is FRUNJLJNUMBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65N5O8/c1-30-34(21-48-52(30)29-46-24-44(8)23-45(9,25-46)27-47(26-44,28-46)58-20-19-50(10)41(55)60-43(5,6)7)32-14-16-37(49-38(32)40(54)59-42(2,3)4)51-18-17-31-35(22-51)33(39(53)57-12)13-15-36(31)56-11/h13-16,21H,17-20,22-29H2,1-12H3.
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-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 828.06 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 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-methoxy-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).