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

C34H33N3O4 — CID 137347766

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

(2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 137347766) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 137347766
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(C)(C)O[C@H](C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
• InChI: InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1
• InChIKey: OAWCHZSXBRYHKE-YTTGMZPUSA-N
• XLogP: 7.08
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 137347766) is (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)O[C@H](C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12.

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

The InChIKey is OAWCHZSXBRYHKE-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1.

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

(2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 547.66 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 137347766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).