1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid

C105H120N12O12 — CID 162130571

About 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid

1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 162130571) has the molecular formula C105H120N12O12 and a molecular weight of 1742.19 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid
• PubChem CID: 162130571
• Molecular Formula: C105H120N12O12
• Molecular Weight: 1742.19 g/mol
• Exact Mass: 1740.91
• IUPAC Name: 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid
• SMILES: CCn1nc(C(=O)O)c(C)c1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
• InChI: InChI=1S/C36H42N4O4.C35H40N4O4.C34H38N4O4/c1-23-8-6-9-29(30-10-7-11-31(37-30)33-24(2)32(35(41)42)38-40(33)36(3,4)5)34(23)44-22-25-12-13-27-21-39(17-14-26(27)20-25)28-15-18-43-19-16-28;1-22(2)39-33(24(4)32(37-39)35(40)41)31-10-6-9-30(36-31)29-8-5-7-23(3)34(29)43-21-25-11-12-27-20-38(16-13-26(27)19-25)28-14-17-42-18-15-28;1-4-38-32(23(3)31(36-38)34(39)40)30-10-6-9-29(35-30)28-8-5-7-22(2)33(28)42-21-24-11-12-26-20-37(16-13-25(26)19-24)27-14-17-41-18-15-27/h6-13,20,28H,14-19,21-22H2,1-5H3,(H,41,42);5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,40,41);5-12,19,27H,4,13-18,20-21H2,1-3H3,(H,39,40)
• InChIKey: ZIPLRZWVBJHUMD-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 269.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.19
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid?

The IUPAC name of 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid (CID 162130571) is 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid?

The canonical SMILES for 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(C)c1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.

What is the InChIKey of 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid?

The InChIKey is ZIPLRZWVBJHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4.C35H40N4O4.C34H38N4O4/c1-23-8-6-9-29(30-10-7-11-31(37-30)33-24(2)32(35(41)42)38-40(33)36(3,4)5)34(23)44-22-25-12-13-27-21-39(17-14-26(27)20-25)28-15-18-43-19-16-28;1-22(2)39-33(24(4)32(37-39)35(40)41)31-10-6-9-30(36-31)29-8-5-7-23(3)34(29)43-21-25-11-12-27-20-38(16-13-26(27)19-25)28-14-17-42-18-15-28;1-4-38-32(23(3)31(36-38)34(39)40)30-10-6-9-29(35-30)28-8-5-7-22(2)33(28)42-21-24-11-12-26-20-37(16-13-25(26)19-24)27-14-17-41-18-15-27/h6-13,20,28H,14-19,21-22H2,1-5H3,(H,41,42);5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,40,41);5-12,19,27H,4,13-18,20-21H2,1-3H3,(H,39,40).

What are the key properties of 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid?

1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 1742.19 g/mol, XLogP of 19.49, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;1-ethyl-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 162130571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).