3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C31H39N3O4 — CID 166978216

About 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978216) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978216
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)nc2CN(C(C)C)C(C)C)ccn1
• InChI: InChI=1S/C31H39N3O4/c1-19(2)34(20(3)4)18-27-25(24-13-14-32-30(17-24)37-6)10-11-26(33-27)28-12-9-23-8-7-22(16-29(23)38-28)15-21(5)31(35)36/h7-8,10-11,13-14,16-17,19-21,28H,9,12,15,18H2,1-6H3,(H,35,36)
• InChIKey: TVSYNHHJOYWNIZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978216) is 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)nc2CN(C(C)C)C(C)C)ccn1.

What is the InChIKey of 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is TVSYNHHJOYWNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-19(2)34(20(3)4)18-27-25(24-13-14-32-30(17-24)37-6)10-11-26(33-27)28-12-9-23-8-7-22(16-29(23)38-28)15-21(5)31(35)36/h7-8,10-11,13-14,16-17,19-21,28H,9,12,15,18H2,1-6H3,(H,35,36).

What are the key properties of 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 517.67 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).