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

C32H44FN3O5 — CID 146417483

IUPAC2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C32H44FN3O5/c1-32(2)13-11-27(41-20-32)24-10-9-21(33)17-26(24)29(31(37)38)36-15-12-23(19-36)40-16-5-4-7-22-18-28(39-3)25-8-6-14-34-30(25)35-22/h9-10,17-18,23,27,29H,4-8,11-16,19-20H2,1-3H3,(H,34,35)(H,37,38)
InChIKeyJZZIGEVEVZZPKL-UHFFFAOYSA-N
MW569.72 g/mol
LogP5.70
Rot. Bonds11

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

2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417483) has the molecular formula C32H44FN3O5 and a molecular weight of 569.72 g/mol. Its IUPAC name is 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417483
Molecular FormulaC32H44FN3O5
Molecular Weight569.72 g/mol
Exact Mass569.33
IUPAC Name2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C32H44FN3O5/c1-32(2)13-11-27(41-20-32)24-10-9-21(33)17-26(24)29(31(37)38)36-15-12-23(19-36)40-16-5-4-7-22-18-28(39-3)25-8-6-14-34-30(25)35-22/h9-10,17-18,23,27,29H,4-8,11-16,19-20H2,1-3H3,(H,34,35)(H,37,38)
InChIKeyJZZIGEVEVZZPKL-UHFFFAOYSA-N
XLogP5.70
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417483) is 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCN2.
What is the InChIKey of 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is JZZIGEVEVZZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O5/c1-32(2)13-11-27(41-20-32)24-10-9-21(33)17-26(24)29(31(37)38)36-15-12-23(19-36)40-16-5-4-7-22-18-28(39-3)25-8-6-14-34-30(25)35-22/h9-10,17-18,23,27,29H,4-8,11-16,19-20H2,1-3H3,(H,34,35)(H,37,38).
What are the key properties of 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 569.72 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).