(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C36H44N2O4 — CID 130288729

About (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288729) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130288729
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CCC[C@@H]2C)ccn1
• InChI: InChI=1S/C36H44N2O4/c1-22-6-5-7-23(2)38(22)21-30-18-28(12-14-31(30)27-16-17-37-34(20-27)41-4)32-15-13-25-8-11-29(19-33(25)42-32)35(26-9-10-26)24(3)36(39)40/h8,11-12,14,16-20,22-24,26,32,35H,5-7,9-10,13,15,21H2,1-4H3,(H,39,40)/t22-,23+,24-,32?,35-/m0/s1
• InChIKey: HEMHNYUOUBQDDR-SNXDYWKISA-N
• XLogP: 7.80
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288729) is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CCC[C@@H]2C)ccn1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is HEMHNYUOUBQDDR-SNXDYWKISA-N. The full InChI is InChI=1S/C36H44N2O4/c1-22-6-5-7-23(2)38(22)21-30-18-28(12-14-31(30)27-16-17-37-34(20-27)41-4)32-15-13-25-8-11-29(19-33(25)42-32)35(26-9-10-26)24(3)36(39)40/h8,11-12,14,16-20,22-24,26,32,35H,5-7,9-10,13,15,21H2,1-4H3,(H,39,40)/t22-,23+,24-,32?,35-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 568.76 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).