(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol

C20H21N5O2 — CID 58546932

IUPAC(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol
SMILESO[C@H]1CN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C[C@@H]1O
InChIInChI=1S/C20H21N5O2/c26-16-11-25(12-17(16)27)20-19(21-7-8-22-20)14-9-24(10-14)18-6-5-13-3-1-2-4-15(13)23-18/h1-8,14,16-17,26-27H,9-12H2/t16-,17-/m0/s1
InChIKeyJGXKLWJTYYOZHY-IRXDYDNUSA-N
MW363.42 g/mol
LogP1.17
Rot. Bonds3

About (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol (PubChem CID 58546932) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol
PubChem CID58546932
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol
SMILESO[C@H]1CN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C[C@@H]1O
InChIInChI=1S/C20H21N5O2/c26-16-11-25(12-17(16)27)20-19(21-7-8-22-20)14-9-24(10-14)18-6-5-13-3-1-2-4-15(13)23-18/h1-8,14,16-17,26-27H,9-12H2/t16-,17-/m0/s1
InChIKeyJGXKLWJTYYOZHY-IRXDYDNUSA-N
XLogP1.17
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol (CID 58546932) is (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol is O[C@H]1CN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol?
The InChIKey is JGXKLWJTYYOZHY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-16-11-25(12-17(16)27)20-19(21-7-8-22-20)14-9-24(10-14)18-6-5-13-3-1-2-4-15(13)23-18/h1-8,14,16-17,26-27H,9-12H2/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol?
(3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol has a molecular weight of 363.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 58546932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).