(3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C34H37NO5S — CID 163680459

About (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 163680459) has the molecular formula C34H37NO5S and a molecular weight of 571.74 g/mol. Its IUPAC name is (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 163680459
• Molecular Formula: C34H37NO5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.24
• IUPAC Name: (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@](CC)(CC(=O)O)c1ccc(OCc2ccc(CN3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C34H37NO5S/c1-4-20-34(5-2,23-33(36)37)30-12-14-31(15-13-30)40-25-27-8-6-26(7-9-27)24-35-21-18-29(19-22-35)28-10-16-32(17-11-28)41(3,38)39/h6-18H,5,19,21-25H2,1-3H3,(H,36,37)/t34-/m1/s1
• InChIKey: JKJRTZAHBRNQQU-UUWRZZSWSA-N
• XLogP: 6.10
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 163680459) is (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@](CC)(CC(=O)O)c1ccc(OCc2ccc(CN3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1.

What is the InChIKey of (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is JKJRTZAHBRNQQU-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H37NO5S/c1-4-20-34(5-2,23-33(36)37)30-12-14-31(15-13-30)40-25-27-8-6-26(7-9-27)24-35-21-18-29(19-22-35)28-10-16-32(17-11-28)41(3,38)39/h6-18H,5,19,21-25H2,1-3H3,(H,36,37)/t34-/m1/s1.

What are the key properties of (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 571.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 163680459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).