3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine

C19H25N3O2 — CID 97470578

IUPAC3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H25N3O2/c1-23-10-11-24-19-6-9-22(15-17-5-3-8-21-14-17)18(19)12-16-4-2-7-20-13-16/h2-5,7-8,13-14,18-19H,6,9-12,15H2,1H3/t18-,19-/m0/s1
InChIKeyWCOQVDCSRPYWIA-OALUTQOASA-N
MW327.43 g/mol
LogP2.33
Rot. Bonds8

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

3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470578) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
PubChem CID97470578
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H25N3O2/c1-23-10-11-24-19-6-9-22(15-17-5-3-8-21-14-17)18(19)12-16-4-2-7-20-13-16/h2-5,7-8,13-14,18-19H,6,9-12,15H2,1H3/t18-,19-/m0/s1
InChIKeyWCOQVDCSRPYWIA-OALUTQOASA-N
XLogP2.33
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine (CID 97470578) is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine is COCCO[C@H]1CCN(Cc2cccnc2)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The InChIKey is WCOQVDCSRPYWIA-OALUTQOASA-N. The full InChI is InChI=1S/C19H25N3O2/c1-23-10-11-24-19-6-9-22(15-17-5-3-8-21-14-17)18(19)12-16-4-2-7-20-13-16/h2-5,7-8,13-14,18-19H,6,9-12,15H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine has a molecular weight of 327.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).