3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C27H31N3O3 — CID 129280084

About 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280084) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280084
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: Cc1cc(OC(C)C)ccc1-c1ccc2c(c1)CCN(C)[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C27H31N3O3/c1-17(2)33-21-6-8-22(18(3)13-21)19-5-7-23-20(14-19)10-12-30(4)26(23)16-29-25-15-28-11-9-24(25)27(31)32/h5-9,11,13-15,17,26,29H,10,12,16H2,1-4H3,(H,31,32)/t26-/m0/s1
• InChIKey: MXQVCRYRJXTRQT-SANMLTNESA-N
• XLogP: 5.18
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280084) is 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1cc(OC(C)C)ccc1-c1ccc2c(c1)CCN(C)[C@H]2CNc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is MXQVCRYRJXTRQT-SANMLTNESA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)33-21-6-8-22(18(3)13-21)19-5-7-23-20(14-19)10-12-30(4)26(23)16-29-25-15-28-11-9-24(25)27(31)32/h5-9,11,13-15,17,26,29H,10,12,16H2,1-4H3,(H,31,32)/t26-/m0/s1.

What are the key properties of 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).