5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C48H67N5O9 — CID 121376501

IUPAC5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C48H67N5O9/c1-31-35(33-13-15-38(50-39(33)41(56)61-43(2,3)4)52-17-16-32-36(23-52)34(40(54)55)12-14-37(32)59-11)22-49-53(31)30-47-25-45(8)24-46(9,26-47)28-48(27-45,29-47)60-21-19-51(18-20-58-10)42(57)62-44(5,6)7/h12-15,22H,16-21,23-30H2,1-11H3,(H,54,55)
InChIKeyBYNHLGDNQNKMRU-UHFFFAOYSA-N
MW858.09 g/mol
LogP8.50
Rot. Bonds14

About 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 121376501) has the molecular formula C48H67N5O9 and a molecular weight of 858.09 g/mol. Its IUPAC name is 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID121376501
Molecular FormulaC48H67N5O9
Molecular Weight858.09 g/mol
Exact Mass857.49
IUPAC Name5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C48H67N5O9/c1-31-35(33-13-15-38(50-39(33)41(56)61-43(2,3)4)52-17-16-32-36(23-52)34(40(54)55)12-14-37(32)59-11)22-49-53(31)30-47-25-45(8)24-46(9,26-47)28-48(27-45,29-47)60-21-19-51(18-20-58-10)42(57)62-44(5,6)7/h12-15,22H,16-21,23-30H2,1-11H3,(H,54,55)
InChIKeyBYNHLGDNQNKMRU-UHFFFAOYSA-N
XLogP8.50
TPSA154.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.09
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 121376501) is 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)O)c7C6)nc5C(=O)OC(C)(C)C)c4C)(C3)C1)C2)C(=O)OC(C)(C)C.
What is the InChIKey of 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is BYNHLGDNQNKMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N5O9/c1-31-35(33-13-15-38(50-39(33)41(56)61-43(2,3)4)52-17-16-32-36(23-52)34(40(54)55)12-14-37(32)59-11)22-49-53(31)30-47-25-45(8)24-46(9,26-47)28-48(27-45,29-47)60-21-19-51(18-20-58-10)42(57)62-44(5,6)7/h12-15,22H,16-21,23-30H2,1-11H3,(H,54,55).
What are the key properties of 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 858.09 g/mol, XLogP of 8.50, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[5-[1-[[3-[2-[2-methoxyethyl-[(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]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 121376501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).