3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C24H29N3O2S — CID 20895486

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C24H29N3O2S/c1-24(2)15-19-20(16-25)23(30-14-6-9-18-7-4-3-5-8-18)26-22(21(19)17-29-24)27-10-12-28-13-11-27/h3-5,7-8H,6,9-15,17H2,1-2H3
InChIKeyZXYGNIWPYAHNIG-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.37
Rot. Bonds6

About 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 20895486) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID20895486
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C24H29N3O2S/c1-24(2)15-19-20(16-25)23(30-14-6-9-18-7-4-3-5-8-18)26-22(21(19)17-29-24)27-10-12-28-13-11-27/h3-5,7-8H,6,9-15,17H2,1-2H3
InChIKeyZXYGNIWPYAHNIG-UHFFFAOYSA-N
XLogP4.37
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 20895486) is 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCCc3ccccc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is ZXYGNIWPYAHNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-24(2)15-19-20(16-25)23(30-14-6-9-18-7-4-3-5-8-18)26-22(21(19)17-29-24)27-10-12-28-13-11-27/h3-5,7-8H,6,9-15,17H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 423.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-(3-phenylpropylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 20895486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).