3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one

C19H23N3O3 — CID 110203297

IUPAC3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C19H23N3O3/c1-24-10-7-19(23)22-12-15(14-25-16-5-4-8-20-11-16)17(13-22)18-6-2-3-9-21-18/h2-6,8-9,11,15,17H,7,10,12-14H2,1H3/t15-,17+/m0/s1
InChIKeyVCYFDNRHABYWMZ-DOTOQJQBSA-N
MW341.41 g/mol
LogP2.13
Rot. Bonds7

About 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one

3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 110203297) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID110203297
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1
InChIInChI=1S/C19H23N3O3/c1-24-10-7-19(23)22-12-15(14-25-16-5-4-8-20-11-16)17(13-22)18-6-2-3-9-21-18/h2-6,8-9,11,15,17H,7,10,12-14H2,1H3/t15-,17+/m0/s1
InChIKeyVCYFDNRHABYWMZ-DOTOQJQBSA-N
XLogP2.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one (CID 110203297) is 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one is COCCC(=O)N1C[C@@H](COc2cccnc2)[C@H](c2ccccn2)C1.
What is the InChIKey of 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VCYFDNRHABYWMZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-24-10-7-19(23)22-12-15(14-25-16-5-4-8-20-11-16)17(13-22)18-6-2-3-9-21-18/h2-6,8-9,11,15,17H,7,10,12-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one?
3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(3S,4S)-3-pyridin-2-yl-4-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110203297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).