2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid

C34H34FN3O3 — CID 126615689

About 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid

2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 126615689) has the molecular formula C34H34FN3O3 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 126615689
• Molecular Formula: C34H34FN3O3
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1cc(F)ccc1CN1CCc2cc(-c3c(N)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1
• InChI: InChI=1S/C34H34FN3O3/c1-20-14-28(35)9-7-26(20)18-38-12-11-22-15-25(5-6-27(22)19-38)33-32(29(17-31(39)40)21(2)37-34(33)36)24-8-10-30-23(16-24)4-3-13-41-30/h5-10,14-16H,3-4,11-13,17-19H2,1-2H3,(H2,36,37)(H,39,40)
• InChIKey: TZDIXXVFMTUIGT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid (CID 126615689) is 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid is Cc1cc(F)ccc1CN1CCc2cc(-c3c(N)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1.

What is the InChIKey of 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is TZDIXXVFMTUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3/c1-20-14-28(35)9-7-26(20)18-38-12-11-22-15-25(5-6-27(22)19-38)33-32(29(17-31(39)40)21(2)37-34(33)36)24-8-10-30-23(16-24)4-3-13-41-30/h5-10,14-16H,3-4,11-13,17-19H2,1-2H3,(H2,36,37)(H,39,40).

What are the key properties of 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid?

2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 551.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126615689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).