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

C45H60FN5O7 — CID 121396888

IUPACmethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNC(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C45H60FN5O7/c1-28-32(19-48-51(28)27-44-22-42(8)21-43(9,23-44)25-45(24-42,26-44)56-18-16-47-39(54)58-41(5,6)7)30-12-14-35(49-36(30)38(53)57-40(2,3)4)50-17-15-29-33(20-50)31(37(52)55-10)11-13-34(29)46/h11-14,19H,15-18,20-27H2,1-10H3,(H,47,54)
InChIKeyARPIXFDIUHVLKQ-UHFFFAOYSA-N
MW802.00 g/mol
LogP8.36
Rot. Bonds10

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

methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 121396888) has the molecular formula C45H60FN5O7 and a molecular weight of 802.00 g/mol. Its IUPAC name is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID121396888
Molecular FormulaC45H60FN5O7
Molecular Weight802.00 g/mol
Exact Mass801.45
IUPAC Namemethyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNC(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2
InChIInChI=1S/C45H60FN5O7/c1-28-32(19-48-51(28)27-44-22-42(8)21-43(9,23-44)25-45(24-42,26-44)56-18-16-47-39(54)58-41(5,6)7)30-12-14-35(49-36(30)38(53)57-40(2,3)4)50-17-15-29-33(20-50)31(37(52)55-10)11-13-34(29)46/h11-14,19H,15-18,20-27H2,1-10H3,(H,47,54)
InChIKeyARPIXFDIUHVLKQ-UHFFFAOYSA-N
XLogP8.36
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-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-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 121396888) is methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1ccc(F)c2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCNC(=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-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is ARPIXFDIUHVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60FN5O7/c1-28-32(19-48-51(28)27-44-22-42(8)21-43(9,23-44)25-45(24-42,26-44)56-18-16-47-39(54)58-41(5,6)7)30-12-14-35(49-36(30)38(53)57-40(2,3)4)50-17-15-29-33(20-50)31(37(52)55-10)11-13-34(29)46/h11-14,19H,15-18,20-27H2,1-10H3,(H,47,54).
What are the key properties of methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 802.00 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 121396888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).