3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C25H27N5O3S — CID 130229902

IUPAC3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C25H27N5O3S/c1-28-12-8-20(9-13-28)33-19-6-4-17(5-7-19)30-24(34)29(23(31)25(30)10-3-11-25)18-14-22(32-2)21(15-26)27-16-18/h4-7,14,16,20H,3,8-13H2,1-2H3
InChIKeyJQULNFLHCKLUKJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.50
Rot. Bonds5

About 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 130229902) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
PubChem CID130229902
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCOc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C25H27N5O3S/c1-28-12-8-20(9-13-28)33-19-6-4-17(5-7-19)30-24(34)29(23(31)25(30)10-3-11-25)18-14-22(32-2)21(15-26)27-16-18/h4-7,14,16,20H,3,8-13H2,1-2H3
InChIKeyJQULNFLHCKLUKJ-UHFFFAOYSA-N
XLogP3.50
TPSA81.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 130229902) is 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N.
What is the InChIKey of 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
The InChIKey is JQULNFLHCKLUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-28-12-8-20(9-13-28)33-19-6-4-17(5-7-19)30-24(34)29(23(31)25(30)10-3-11-25)18-14-22(32-2)21(15-26)27-16-18/h4-7,14,16,20H,3,8-13H2,1-2H3.
What are the key properties of 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?
3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 477.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130229902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).