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-carboxylic acid

C46H63N5O8 — CID 121376296

IUPAC2-[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-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1CCN(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)C2
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(52)53)12-14-35(30)56-11)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/h12-15,20H,16-19,21-28H2,1-11H3,(H,52,53)
InChIKeyFTXNFLCMZZFUHC-UHFFFAOYSA-N
MW814.04 g/mol
LogP8.48
Rot. Bonds11

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 121376296) has the molecular formula C46H63N5O8 and a molecular weight of 814.04 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name2-[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-carboxylic acid
PubChem CID121376296
Molecular FormulaC46H63N5O8
Molecular Weight814.04 g/mol
Exact Mass813.47
IUPAC Name2-[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-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1CCN(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)C2
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(52)53)12-14-35(30)56-11)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/h12-15,20H,16-19,21-28H2,1-11H3,(H,52,53)
InChIKeyFTXNFLCMZZFUHC-UHFFFAOYSA-N
XLogP8.48
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.04
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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-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-[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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 121376296) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COc1ccc(C(=O)O)c2c1CCN(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)C2.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is FTXNFLCMZZFUHC-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(52)53)12-14-35(30)56-11)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/h12-15,20H,16-19,21-28H2,1-11H3,(H,52,53).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 814.04 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 121376296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).