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

C49H66FN5O9 — CID 121396869

IUPAC2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4ccc(F)c(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C49H66FN5O9/c1-30-33(32-14-16-36(52-38(32)40(58)62-43(2,3)4)53-18-17-31-13-15-35(50)37(39(56)57)34(31)22-53)21-51-55(30)29-48-24-46(11)23-47(12,25-48)27-49(26-46,28-48)61-20-19-54(41(59)63-44(5,6)7)42(60)64-45(8,9)10/h13-16,21H,17-20,22-29H2,1-12H3,(H,56,57)
InChIKeyLOIFGVCJHIZJRF-UHFFFAOYSA-N
MW888.09 g/mol
LogP9.92
Rot. Bonds10

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

2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 121396869) has the molecular formula C49H66FN5O9 and a molecular weight of 888.09 g/mol. Its IUPAC name is 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID121396869
Molecular FormulaC49H66FN5O9
Molecular Weight888.09 g/mol
Exact Mass887.48
IUPAC Name2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4ccc(F)c(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C49H66FN5O9/c1-30-33(32-14-16-36(52-38(32)40(58)62-43(2,3)4)53-18-17-31-13-15-35(50)37(39(56)57)34(31)22-53)21-51-55(30)29-48-24-46(11)23-47(12,25-48)27-49(26-46,28-48)61-20-19-54(41(59)63-44(5,6)7)42(60)64-45(8,9)10/h13-16,21H,17-20,22-29H2,1-12H3,(H,56,57)
InChIKeyLOIFGVCJHIZJRF-UHFFFAOYSA-N
XLogP9.92
TPSA162.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.09
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-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-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 121396869) is 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is Cc1c(-c2ccc(N3CCc4ccc(F)c(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is LOIFGVCJHIZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66FN5O9/c1-30-33(32-14-16-36(52-38(32)40(58)62-43(2,3)4)53-18-17-31-13-15-35(50)37(39(56)57)34(31)22-53)21-51-55(30)29-48-24-46(11)23-47(12,25-48)27-49(26-46,28-48)61-20-19-54(41(59)63-44(5,6)7)42(60)64-45(8,9)10/h13-16,21H,17-20,22-29H2,1-12H3,(H,56,57).
What are the key properties of 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 888.09 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 121396869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).