(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H39N3O4 — CID 146431808

About (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431808) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431808
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)COc1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H39N3O4/c1-20(2)19-35-25-11-4-3-10-24(25)26(28(32)33)31-16-14-23(18-31)34-17-6-5-9-22-13-12-21-8-7-15-29-27(21)30-22/h3-4,10-13,20,23,26H,5-9,14-19H2,1-2H3,(H,29,30)(H,32,33)/t23-,26-/m1/s1
• InChIKey: OYQJNUBWDLTOJE-ZEQKJWHPSA-N
• XLogP: 4.71
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431808) is (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)COc1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is OYQJNUBWDLTOJE-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-20(2)19-35-25-11-4-3-10-24(25)26(28(32)33)31-16-14-23(18-31)34-17-6-5-9-22-13-12-21-8-7-15-29-27(21)30-22/h3-4,10-13,20,23,26H,5-9,14-19H2,1-2H3,(H,29,30)(H,32,33)/t23-,26-/m1/s1.

What are the key properties of (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 481.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).