(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H42N4O4 — CID 126602014

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602014) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126602014
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)nc(C)n1
• InChI: InChI=1S/C37H42N4O4/c1-21-17-31(40-24(4)38-21)41-15-14-25-18-27(10-11-29(25)20-41)32-22(2)39-23(3)33(35(36(42)43)45-37(5,6)7)34(32)28-12-13-30-26(19-28)9-8-16-44-30/h10-13,17-19,35H,8-9,14-16,20H2,1-7H3,(H,42,43)/t35-/m0/s1
• InChIKey: JPUPORGLDBRGOA-DHUJRADRSA-N
• XLogP: 7.27
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602014) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(N2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4-c4ccc5c(c4)CCCO5)ccc3C2)nc(C)n1.

What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JPUPORGLDBRGOA-DHUJRADRSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-21-17-31(40-24(4)38-21)41-15-14-25-18-27(10-11-29(25)20-41)32-22(2)39-23(3)33(35(36(42)43)45-37(5,6)7)34(32)28-12-13-30-26(19-28)9-8-16-44-30/h10-13,17-19,35H,8-9,14-16,20H2,1-7H3,(H,42,43)/t35-/m0/s1.

What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 606.77 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-(2,6-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).