(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

C17H21N3O2 — CID 166621288

IUPAC(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1c(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)ccnc1C
InChIInChI=1S/C17H21N3O2/c1-12-17(22-2)15(6-8-18-12)20-10-13(16(21)11-20)9-14-5-3-4-7-19-14/h3-8,13,16,21H,9-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyUKVNEUZSNIJRIF-CZUORRHYSA-N
MW299.37 g/mol
LogP1.83
Rot. Bonds4

About (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 166621288) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID166621288
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1c(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)ccnc1C
InChIInChI=1S/C17H21N3O2/c1-12-17(22-2)15(6-8-18-12)20-10-13(16(21)11-20)9-14-5-3-4-7-19-14/h3-8,13,16,21H,9-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyUKVNEUZSNIJRIF-CZUORRHYSA-N
XLogP1.83
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (CID 166621288) is (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is COc1c(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)ccnc1C.
What is the InChIKey of (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is UKVNEUZSNIJRIF-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-17(22-2)15(6-8-18-12)20-10-13(16(21)11-20)9-14-5-3-4-7-19-14/h3-8,13,16,21H,9-11H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 299.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 166621288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).