2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

C21H22N4O — CID 110203294

IUPAC2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2COc2cccnc2)nc1
InChIInChI=1S/C21H22N4O/c1-2-9-24-21(5-1)20-15-25(13-17-6-10-22-11-7-17)14-18(20)16-26-19-4-3-8-23-12-19/h1-12,18,20H,13-16H2/t18-,20+/m0/s1
InChIKeyIIDGRHDEPGVGBE-AZUAARDMSA-N
MW346.43 g/mol
LogP3.17
Rot. Bonds6

About 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine

2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 110203294) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID110203294
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
SMILESc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2COc2cccnc2)nc1
InChIInChI=1S/C21H22N4O/c1-2-9-24-21(5-1)20-15-25(13-17-6-10-22-11-7-17)14-18(20)16-26-19-4-3-8-23-12-19/h1-12,18,20H,13-16H2/t18-,20+/m0/s1
InChIKeyIIDGRHDEPGVGBE-AZUAARDMSA-N
XLogP3.17
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine (CID 110203294) is 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is c1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2COc2cccnc2)nc1.
What is the InChIKey of 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is IIDGRHDEPGVGBE-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-9-24-21(5-1)20-15-25(13-17-6-10-22-11-7-17)14-18(20)16-26-19-4-3-8-23-12-19/h1-12,18,20H,13-16H2/t18-,20+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine?
2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 346.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 110203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).