2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C46H66N4O6Si — CID 154613221

IUPAC2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CCC12CC3(C)CC(C)(C1)CC(OCCO[Si](C)(C)C(C)(C)C)(C3)C2
InChIInChI=1S/C46H66N4O6Si/c1-31-35(33-15-16-37(48-38(33)40(53)56-41(2,3)4)49-19-17-32-13-12-14-34(39(51)52)36(32)24-49)23-47-50(31)20-18-45-26-43(8)25-44(9,27-45)29-46(28-43,30-45)54-21-22-55-57(10,11)42(5,6)7/h12-16,23H,17-22,24-30H2,1-11H3,(H,51,52)
InChIKeyORVLOGFENXXGHC-UHFFFAOYSA-N
MW799.14 g/mol
LogP10.02
Rot. Bonds12

About 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 154613221) has the molecular formula C46H66N4O6Si and a molecular weight of 799.14 g/mol. Its IUPAC name is 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID154613221
Molecular FormulaC46H66N4O6Si
Molecular Weight799.14 g/mol
Exact Mass798.48
IUPAC Name2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CCC12CC3(C)CC(C)(C1)CC(OCCO[Si](C)(C)C(C)(C)C)(C3)C2
InChIInChI=1S/C46H66N4O6Si/c1-31-35(33-15-16-37(48-38(33)40(53)56-41(2,3)4)49-19-17-32-13-12-14-34(39(51)52)36(32)24-49)23-47-50(31)20-18-45-26-43(8)25-44(9,27-45)29-46(28-43,30-45)54-21-22-55-57(10,11)42(5,6)7/h12-16,23H,17-22,24-30H2,1-11H3,(H,51,52)
InChIKeyORVLOGFENXXGHC-UHFFFAOYSA-N
XLogP10.02
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.14
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-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-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 154613221) is 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CCC12CC3(C)CC(C)(C1)CC(OCCO[Si](C)(C)C(C)(C)C)(C3)C2.
What is the InChIKey of 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is ORVLOGFENXXGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O6Si/c1-31-35(33-15-16-37(48-38(33)40(53)56-41(2,3)4)49-19-17-32-13-12-14-34(39(51)52)36(32)24-49)23-47-50(31)20-18-45-26-43(8)25-44(9,27-45)29-46(28-43,30-45)54-21-22-55-57(10,11)42(5,6)7/h12-16,23H,17-22,24-30H2,1-11H3,(H,51,52).
What are the key properties of 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 799.14 g/mol, XLogP of 10.02, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5,7-dimethyl-1-adamantyl]ethyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 154613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).