4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid

C31H30N2O4 — CID 10278315

About 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid

4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid (PubChem CID 10278315) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
• PubChem CID: 10278315
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
• SMILES: Cc1ccc(-c2cc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)ccc2C(=O)O)cc1
• InChI: InChI=1S/C31H30N2O4/c1-20-4-6-21(7-5-20)28-16-23(9-12-27(28)31(35)36)22-10-13-30-24(15-22)8-11-26(37-30)18-33-19-29(34)25-3-2-14-32-17-25/h2-7,9-10,12-17,26,29,33-34H,8,11,18-19H2,1H3,(H,35,36)/t26-,29+/m1/s1
• InChIKey: QYSINFPZMCNIDU-UHSQPCAPSA-N
• XLogP: 5.44
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid?

The IUPAC name of 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid (CID 10278315) is 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid.

What is the SMILES notation for 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid?

The canonical SMILES for 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid is Cc1ccc(-c2cc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)ccc2C(=O)O)cc1.

What is the InChIKey of 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid?

The InChIKey is QYSINFPZMCNIDU-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-4-6-21(7-5-20)28-16-23(9-12-27(28)31(35)36)22-10-13-30-24(15-22)8-11-26(37-30)18-33-19-29(34)25-3-2-14-32-17-25/h2-7,9-10,12-17,26,29,33-34H,8,11,18-19H2,1H3,(H,35,36)/t26-,29+/m1/s1.

What are the key properties of 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid?

4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid has a molecular weight of 494.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 10278315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).