2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C32H42FN3O5 — CID 146417406

IUPAC2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC4(CC4)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C32H42FN3O5/c1-39-28-18-22(35-30-25(28)6-4-14-34-30)5-2-3-16-40-23-10-15-36(19-23)29(31(37)38)26-17-21(33)7-8-24(26)27-9-11-32(12-13-32)20-41-27/h7-8,17-18,23,27,29H,2-6,9-16,19-20H2,1H3,(H,34,35)(H,37,38)/t23-,27?,29?/m1/s1
InChIKeyOLSOBACFNBABNJ-FTPFQACPSA-N
MW567.70 g/mol
LogP5.46
Rot. Bonds11

About 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417406) has the molecular formula C32H42FN3O5 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417406
Molecular FormulaC32H42FN3O5
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC4(CC4)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C32H42FN3O5/c1-39-28-18-22(35-30-25(28)6-4-14-34-30)5-2-3-16-40-23-10-15-36(19-23)29(31(37)38)26-17-21(33)7-8-24(26)27-9-11-32(12-13-32)20-41-27/h7-8,17-18,23,27,29H,2-6,9-16,19-20H2,1H3,(H,34,35)(H,37,38)/t23-,27?,29?/m1/s1
InChIKeyOLSOBACFNBABNJ-FTPFQACPSA-N
XLogP5.46
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417406) is 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC4(CC4)CO3)C2)nc2c1CCCN2.
What is the InChIKey of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is OLSOBACFNBABNJ-FTPFQACPSA-N. The full InChI is InChI=1S/C32H42FN3O5/c1-39-28-18-22(35-30-25(28)6-4-14-34-30)5-2-3-16-40-23-10-15-36(19-23)29(31(37)38)26-17-21(33)7-8-24(26)27-9-11-32(12-13-32)20-41-27/h7-8,17-18,23,27,29H,2-6,9-16,19-20H2,1H3,(H,34,35)(H,37,38)/t23-,27?,29?/m1/s1.
What are the key properties of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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 567.70 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-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 146417406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).