2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C79H100N14O10 — CID 165091195

IUPAC2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN=[N+]=[N-])(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.Cc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN=[N+]=[N-])(C3)C2
InChIInChI=1S/C40H51N7O5.C39H49N7O5/c1-26-30(17-43-47(26)25-39-20-37(5)19-38(6,21-39)23-40(22-37,24-39)51-16-14-42-45-41)28-11-12-32(44-33(28)35(49)52-36(2,3)4)46-15-13-27-9-8-10-29(31(27)18-46)34(48)50-7;1-25-29(16-42-46(25)24-38-19-36(5)18-37(6,20-38)22-39(21-36,23-38)50-15-13-41-44-40)27-10-11-31(43-32(27)34(49)51-35(2,3)4)45-14-12-26-8-7-9-28(33(47)48)30(26)17-45/h8-12,17H,13-16,18-25H2,1-7H3;7-11,16H,12-15,17-24H2,1-6H3,(H,47,48)
InChIKeyWSTROFXXXLYVMO-UHFFFAOYSA-N
MW1405.76 g/mol
LogP15.92
Rot. Bonds20

About 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 165091195) has the molecular formula C79H100N14O10 and a molecular weight of 1405.76 g/mol. Its IUPAC name is 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Name2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID165091195
Molecular FormulaC79H100N14O10
Molecular Weight1405.76 g/mol
Exact Mass1404.77
IUPAC Name2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN=[N+]=[N-])(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.Cc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN=[N+]=[N-])(C3)C2
InChIInChI=1S/C40H51N7O5.C39H49N7O5/c1-26-30(17-43-47(26)25-39-20-37(5)19-38(6,21-39)23-40(22-37,24-39)51-16-14-42-45-41)28-11-12-32(44-33(28)35(49)52-36(2,3)4)46-15-13-27-9-8-10-29(31(27)18-46)34(48)50-7;1-25-29(16-42-46(25)24-38-19-36(5)18-37(6,20-38)22-39(21-36,23-38)50-15-13-41-44-40)27-10-11-31(43-32(27)34(49)51-35(2,3)4)45-14-12-26-8-7-9-28(33(47)48)30(26)17-45/h8-12,17H,13-16,18-25H2,1-7H3;7-11,16H,12-15,17-24H2,1-6H3,(H,47,48)
InChIKeyWSTROFXXXLYVMO-UHFFFAOYSA-N
XLogP15.92
TPSA300.08 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.76
LogP ≤ 515.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}-1H-pyrrole-2-carboxylate
CID 118869297
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
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
methyl 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-carboxylate
CID 121396888
methyl 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]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 121396896
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]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 121396915
methyl 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-carboxylate
CID 129280667
3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[5-fluoro-8-[methyl-[1-[(3Z)-penta-1,3-dien-2-yl]sulfanylethenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 132224662
5-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 175894505
methyl 2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 89498164
2-[5-(1-benzylpyrazol-4-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 89498257
tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
CID 89498530

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 165091195) is 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN=[N+]=[N-])(C6)C5)c3C)c(C(=O)OC(C)(C)C)n1)CC2.Cc1c(-c2ccc(N3CCc4cccc(C(=O)O)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN=[N+]=[N-])(C3)C2.
What is the InChIKey of 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is WSTROFXXXLYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O5.C39H49N7O5/c1-26-30(17-43-47(26)25-39-20-37(5)19-38(6,21-39)23-40(22-37,24-39)51-16-14-42-45-41)28-11-12-32(44-33(28)35(49)52-36(2,3)4)46-15-13-27-9-8-10-29(31(27)18-46)34(48)50-7;1-25-29(16-42-46(25)24-38-19-36(5)18-37(6,20-38)22-39(21-36,23-38)50-15-13-41-44-40)27-10-11-31(43-32(27)34(49)51-35(2,3)4)45-14-12-26-8-7-9-28(33(47)48)30(26)17-45/h8-12,17H,13-16,18-25H2,1-7H3;7-11,16H,12-15,17-24H2,1-6H3,(H,47,48).
What are the key properties of 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 1405.76 g/mol, XLogP of 15.92, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[3-(2-azidoethoxy)-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;methyl 2-[5-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 165091195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).