(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide

C16H18N6O2 — CID 134418925

IUPAC(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide
SMILESN#Cc1ccnc(N2CCC(NC(=O)[C@H]3CN(C#N)CCO3)C2)c1
InChIInChI=1S/C16H18N6O2/c17-8-12-1-3-19-15(7-12)22-4-2-13(9-22)20-16(23)14-10-21(11-18)5-6-24-14/h1,3,7,13-14H,2,4-6,9-10H2,(H,20,23)/t13?,14-/m1/s1
InChIKeyPYXOJYSQURVYMA-ARLHGKGLSA-N
MW326.36 g/mol
LogP-0.17
Rot. Bonds3

About (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide

(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide (PubChem CID 134418925) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide
PubChem CID134418925
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide
SMILESN#Cc1ccnc(N2CCC(NC(=O)[C@H]3CN(C#N)CCO3)C2)c1
InChIInChI=1S/C16H18N6O2/c17-8-12-1-3-19-15(7-12)22-4-2-13(9-22)20-16(23)14-10-21(11-18)5-6-24-14/h1,3,7,13-14H,2,4-6,9-10H2,(H,20,23)/t13?,14-/m1/s1
InChIKeyPYXOJYSQURVYMA-ARLHGKGLSA-N
XLogP-0.17
TPSA105.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide?
The IUPAC name of (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide (CID 134418925) is (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide is N#Cc1ccnc(N2CCC(NC(=O)[C@H]3CN(C#N)CCO3)C2)c1.
What is the InChIKey of (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide?
The InChIKey is PYXOJYSQURVYMA-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H18N6O2/c17-8-12-1-3-19-15(7-12)22-4-2-13(9-22)20-16(23)14-10-21(11-18)5-6-24-14/h1,3,7,13-14H,2,4-6,9-10H2,(H,20,23)/t13?,14-/m1/s1.
What are the key properties of (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide?
(2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide has a molecular weight of 326.36 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyano-N-[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]morpholine-2-carboxamide is sourced from PubChem (CID 134418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).