(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile

C15H20N6O3S — CID 129187357

IUPAC(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2Cc3ccnc(N4CCOCC4)c3NS2(=O)=O)C1
InChIInChI=1S/C15H20N6O3S/c16-11-19-4-2-13(10-19)21-9-12-1-3-17-15(14(12)18-25(21,22)23)20-5-7-24-8-6-20/h1,3,13,18H,2,4-10H2/t13-/m1/s1
InChIKeyAWEDTPFOOGVJEB-CYBMUJFWSA-N
MW364.43 g/mol
LogP-0.05
Rot. Bonds2

About (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile

(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile (PubChem CID 129187357) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile
PubChem CID129187357
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2Cc3ccnc(N4CCOCC4)c3NS2(=O)=O)C1
InChIInChI=1S/C15H20N6O3S/c16-11-19-4-2-13(10-19)21-9-12-1-3-17-15(14(12)18-25(21,22)23)20-5-7-24-8-6-20/h1,3,13,18H,2,4-10H2/t13-/m1/s1
InChIKeyAWEDTPFOOGVJEB-CYBMUJFWSA-N
XLogP-0.05
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 5-0.05
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 (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile (CID 129187357) is (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](N2Cc3ccnc(N4CCOCC4)c3NS2(=O)=O)C1.
What is the InChIKey of (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile?
The InChIKey is AWEDTPFOOGVJEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N6O3S/c16-11-19-4-2-13(10-19)21-9-12-1-3-17-15(14(12)18-25(21,22)23)20-5-7-24-8-6-20/h1,3,13,18H,2,4-10H2/t13-/m1/s1.
What are the key properties of (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile?
(3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydropyrido[3,4-c][1,2,6]thiadiazin-3-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129187357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).