3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline

C24H28FN3O — CID 135323363

IUPAC3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline
SMILESCCOC[C@]1(CCc2ccc(F)cn2)CCN(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C24H28FN3O/c1-2-29-18-24(10-9-22-8-7-21(25)15-26-22)11-12-28(17-24)16-19-13-20-5-3-4-6-23(20)27-14-19/h3-8,13-15H,2,9-12,16-18H2,1H3/t24-/m1/s1
InChIKeyTZHUHBSWVWYAEB-XMMPIXPASA-N
MW393.51 g/mol
LogP4.63
Rot. Bonds8

About 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline

3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline (PubChem CID 135323363) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline
PubChem CID135323363
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline
SMILESCCOC[C@]1(CCc2ccc(F)cn2)CCN(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C24H28FN3O/c1-2-29-18-24(10-9-22-8-7-21(25)15-26-22)11-12-28(17-24)16-19-13-20-5-3-4-6-23(20)27-14-19/h3-8,13-15H,2,9-12,16-18H2,1H3/t24-/m1/s1
InChIKeyTZHUHBSWVWYAEB-XMMPIXPASA-N
XLogP4.63
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline?
The IUPAC name of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline (CID 135323363) is 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline.
What is the SMILES notation for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline?
The canonical SMILES for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline is CCOC[C@]1(CCc2ccc(F)cn2)CCN(Cc2cnc3ccccc3c2)C1.
What is the InChIKey of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline?
The InChIKey is TZHUHBSWVWYAEB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FN3O/c1-2-29-18-24(10-9-22-8-7-21(25)15-26-22)11-12-28(17-24)16-19-13-20-5-3-4-6-23(20)27-14-19/h3-8,13-15H,2,9-12,16-18H2,1H3/t24-/m1/s1.
What are the key properties of 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline?
3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline has a molecular weight of 393.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]methyl]quinoline is sourced from PubChem (CID 135323363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).