7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C18H15N5OS — CID 149021026

IUPAC7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3cccnc3)C2=S)cc1C
InChIInChI=1S/C18H15N5OS/c1-12-9-14(11-21-15(12)19-2)22-16(24)18(6-4-7-18)23(17(22)25)13-5-3-8-20-10-13/h3,5,8-11H,4,6-7H2,1H3
InChIKeyQDLSDHLDEQQNPE-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.40
Rot. Bonds2

About 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 149021026) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID149021026
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3cccnc3)C2=S)cc1C
InChIInChI=1S/C18H15N5OS/c1-12-9-14(11-21-15(12)19-2)22-16(24)18(6-4-7-18)23(17(22)25)13-5-3-8-20-10-13/h3,5,8-11H,4,6-7H2,1H3
InChIKeyQDLSDHLDEQQNPE-UHFFFAOYSA-N
XLogP3.40
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 149021026) is 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3cccnc3)C2=S)cc1C.
What is the InChIKey of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is QDLSDHLDEQQNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12-9-14(11-21-15(12)19-2)22-16(24)18(6-4-7-18)23(17(22)25)13-5-3-8-20-10-13/h3,5,8-11H,4,6-7H2,1H3.
What are the key properties of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 349.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-pyridin-3-yl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 149021026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).