3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C25H27N5O2S — CID 130229616

IUPAC3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOc1cc(N2C(=O)C3(CCC3)N(c3ccc(CC4CCNCC4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C25H27N5O2S/c1-32-22-14-20(16-28-21(22)15-26)29-23(31)25(9-2-10-25)30(24(29)33)19-5-3-17(4-6-19)13-18-7-11-27-12-8-18/h3-6,14,16,18,27H,2,7-13H2,1H3
InChIKeyZUDVHNSUPHURKF-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.56
Rot. Bonds5

About 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 130229616) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
PubChem CID130229616
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOc1cc(N2C(=O)C3(CCC3)N(c3ccc(CC4CCNCC4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C25H27N5O2S/c1-32-22-14-20(16-28-21(22)15-26)29-23(31)25(9-2-10-25)30(24(29)33)19-5-3-17(4-6-19)13-18-7-11-27-12-8-18/h3-6,14,16,18,27H,2,7-13H2,1H3
InChIKeyZUDVHNSUPHURKF-UHFFFAOYSA-N
XLogP3.56
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 130229616) is 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is COc1cc(N2C(=O)C3(CCC3)N(c3ccc(CC4CCNCC4)cc3)C2=S)cnc1C#N.
What is the InChIKey of 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The InChIKey is ZUDVHNSUPHURKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-32-22-14-20(16-28-21(22)15-26)29-23(31)25(9-2-10-25)30(24(29)33)19-5-3-17(4-6-19)13-18-7-11-27-12-8-18/h3-6,14,16,18,27H,2,7-13H2,1H3.
What are the key properties of 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 461.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130229616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).