2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol

C29H40FN3O4 — CID 146427992

IUPAC2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol
SMILESCOC(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40FN3O4/c1-35-29(34)27(26-17-22(30)8-10-25(26)21-12-16-36-19-21)33-14-11-24(18-33)37-15-3-2-6-23-9-7-20-5-4-13-31-28(20)32-23/h7-10,17,21,24,27,29,34H,2-6,11-16,18-19H2,1H3,(H,31,32)/t21?,24-,27?,29?/m1/s1
InChIKeyMOXAGLCFCIETOE-CIDHDHITSA-N
MW513.65 g/mol
LogP4.20
Rot. Bonds11

About 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol

2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol (PubChem CID 146427992) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol
PubChem CID146427992
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol
SMILESCOC(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40FN3O4/c1-35-29(34)27(26-17-22(30)8-10-25(26)21-12-16-36-19-21)33-14-11-24(18-33)37-15-3-2-6-23-9-7-20-5-4-13-31-28(20)32-23/h7-10,17,21,24,27,29,34H,2-6,11-16,18-19H2,1H3,(H,31,32)/t21?,24-,27?,29?/m1/s1
InChIKeyMOXAGLCFCIETOE-CIDHDHITSA-N
XLogP4.20
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol (CID 146427992) is 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol is COC(O)C(c1cc(F)ccc1C1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol?
The InChIKey is MOXAGLCFCIETOE-CIDHDHITSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-35-29(34)27(26-17-22(30)8-10-25(26)21-12-16-36-19-21)33-14-11-24(18-33)37-15-3-2-6-23-9-7-20-5-4-13-31-28(20)32-23/h7-10,17,21,24,27,29,34H,2-6,11-16,18-19H2,1H3,(H,31,32)/t21?,24-,27?,29?/m1/s1.
What are the key properties of 2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol?
2-[5-fluoro-2-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol has a molecular weight of 513.65 g/mol, XLogP of 4.20, 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-(oxolan-3-yl)phenyl]-1-methoxy-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 146427992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).