1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C20H22N4O2 — CID 91433438

IUPAC1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ncccc23)N1
InChIInChI=1S/C20H22N4O2/c21-12-15-4-3-11-24(15)20(25)18-9-8-14(23-18)13-26-19-7-1-6-17-16(19)5-2-10-22-17/h1-2,5-7,10,14-15,18,23H,3-4,8-9,11,13H2/t14-,15?,18+/m1/s1
InChIKeyAVAUOXUGQRKFNI-STGLDUPZSA-N
MW350.42 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 91433438) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID91433438
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ncccc23)N1
InChIInChI=1S/C20H22N4O2/c21-12-15-4-3-11-24(15)20(25)18-9-8-14(23-18)13-26-19-7-1-6-17-16(19)5-2-10-22-17/h1-2,5-7,10,14-15,18,23H,3-4,8-9,11,13H2/t14-,15?,18+/m1/s1
InChIKeyAVAUOXUGQRKFNI-STGLDUPZSA-N
XLogP2.25
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 91433438) is 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ncccc23)N1.
What is the InChIKey of 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is AVAUOXUGQRKFNI-STGLDUPZSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-12-15-4-3-11-24(15)20(25)18-9-8-14(23-18)13-26-19-7-1-6-17-16(19)5-2-10-22-17/h1-2,5-7,10,14-15,18,23H,3-4,8-9,11,13H2/t14-,15?,18+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91433438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).