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

C26H30FN3O — CID 135322526

IUPAC3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline
SMILESCCOC[C@]1(CCc2ccc(F)cn2)CCN(C2(c3cnc4ccccc4c3)CC2)C1
InChIInChI=1S/C26H30FN3O/c1-2-31-19-25(10-9-23-8-7-22(27)17-28-23)13-14-30(18-25)26(11-12-26)21-15-20-5-3-4-6-24(20)29-16-21/h3-8,15-17H,2,9-14,18-19H2,1H3/t25-/m1/s1
InChIKeyAIYPOQGOZJHXSK-RUZDIDTESA-N
MW419.54 g/mol
LogP5.12
Rot. Bonds8

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

3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline (PubChem CID 135322526) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline.

Molecular Properties

Compound Name3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline
PubChem CID135322526
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline
SMILESCCOC[C@]1(CCc2ccc(F)cn2)CCN(C2(c3cnc4ccccc4c3)CC2)C1
InChIInChI=1S/C26H30FN3O/c1-2-31-19-25(10-9-23-8-7-22(27)17-28-23)13-14-30(18-25)26(11-12-26)21-15-20-5-3-4-6-24(20)29-16-21/h3-8,15-17H,2,9-14,18-19H2,1H3/t25-/m1/s1
InChIKeyAIYPOQGOZJHXSK-RUZDIDTESA-N
XLogP5.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline?
The IUPAC name of 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline (CID 135322526) is 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline.
What is the SMILES notation for 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline?
The canonical SMILES for 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline is CCOC[C@]1(CCc2ccc(F)cn2)CCN(C2(c3cnc4ccccc4c3)CC2)C1.
What is the InChIKey of 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline?
The InChIKey is AIYPOQGOZJHXSK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30FN3O/c1-2-31-19-25(10-9-23-8-7-22(27)17-28-23)13-14-30(18-25)26(11-12-26)21-15-20-5-3-4-6-24(20)29-16-21/h3-8,15-17H,2,9-14,18-19H2,1H3/t25-/m1/s1.
What are the key properties of 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline?
3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline has a molecular weight of 419.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-3-(ethoxymethyl)-3-[2-(5-fluoro-2-pyridinyl)ethyl]pyrrolidin-1-yl]cyclopropyl]quinoline is sourced from PubChem (CID 135322526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).