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-carboxylic acid

C44H58FN5O7 — CID 121396860

IUPAC2-[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-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H58FN5O7/c1-27-31(29-11-13-34(48-35(29)37(53)56-39(2,3)4)49-16-14-28-32(19-49)30(36(51)52)10-12-33(28)45)18-47-50(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)55-17-15-46-38(54)57-40(5,6)7/h10-13,18H,14-17,19-26H2,1-9H3,(H,46,54)(H,51,52)
InChIKeyAJDHWNKVFAFFHV-UHFFFAOYSA-N
MW787.97 g/mol
LogP8.27
Rot. Bonds10

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 121396860) has the molecular formula C44H58FN5O7 and a molecular weight of 787.97 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name2-[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-carboxylic acid
PubChem CID121396860
Molecular FormulaC44H58FN5O7
Molecular Weight787.97 g/mol
Exact Mass787.43
IUPAC Name2-[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-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H58FN5O7/c1-27-31(29-11-13-34(48-35(29)37(53)56-39(2,3)4)49-16-14-28-32(19-49)30(36(51)52)10-12-33(28)45)18-47-50(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)55-17-15-46-38(54)57-40(5,6)7/h10-13,18H,14-17,19-26H2,1-9H3,(H,46,54)(H,51,52)
InChIKeyAJDHWNKVFAFFHV-UHFFFAOYSA-N
XLogP8.27
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 121396860) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is Cc1c(-c2ccc(N3CCc4c(F)ccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is AJDHWNKVFAFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN5O7/c1-27-31(29-11-13-34(48-35(29)37(53)56-39(2,3)4)49-16-14-28-32(19-49)30(36(51)52)10-12-33(28)45)18-47-50(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)55-17-15-46-38(54)57-40(5,6)7/h10-13,18H,14-17,19-26H2,1-9H3,(H,46,54)(H,51,52).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 787.97 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 121396860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).