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

C31H43N3O4 — CID 146417535

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

2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417535) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417535
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC1(C)CCOC(c2ccccc2C(C(=O)O)N2CCC(OCCCCc3ccc4c(n3)NCCC4)C2)C1
• InChI: InChI=1S/C31H43N3O4/c1-31(2)15-19-38-27(20-31)25-10-3-4-11-26(25)28(30(35)36)34-17-14-24(21-34)37-18-6-5-9-23-13-12-22-8-7-16-32-29(22)33-23/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36)
• InChIKey: OOSDQTBTPKQGMK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.56
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 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417535) is 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CCOC(c2ccccc2C(C(=O)O)N2CCC(OCCCCc3ccc4c(n3)NCCC4)C2)C1.

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

The InChIKey is OOSDQTBTPKQGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2)15-19-38-27(20-31)25-10-3-4-11-26(25)28(30(35)36)34-17-14-24(21-34)37-18-6-5-9-23-13-12-22-8-7-16-32-29(22)33-23/h3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36).

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

2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 521.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-dimethyloxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).