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

C22H23Cl2N3O2S — CID 3290963

IUPAC6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H23Cl2N3O2S/c1-22(2)10-15-16(11-25)21(30-13-14-3-4-18(23)19(24)9-14)26-20(17(15)12-29-22)27-5-7-28-8-6-27/h3-4,9H,5-8,10,12-13H2,1-2H3
InChIKeyHDRPUNVOYAWIPB-UHFFFAOYSA-N
MW464.42 g/mol
LogP5.24
Rot. Bonds4

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

6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 3290963) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID3290963
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H23Cl2N3O2S/c1-22(2)10-15-16(11-25)21(30-13-14-3-4-18(23)19(24)9-14)26-20(17(15)12-29-22)27-5-7-28-8-6-27/h3-4,9H,5-8,10,12-13H2,1-2H3
InChIKeyHDRPUNVOYAWIPB-UHFFFAOYSA-N
XLogP5.24
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 3290963) is 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is HDRPUNVOYAWIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-22(2)10-15-16(11-25)21(30-13-14-3-4-18(23)19(24)9-14)26-20(17(15)12-29-22)27-5-7-28-8-6-27/h3-4,9H,5-8,10,12-13H2,1-2H3.
What are the key properties of 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 464.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 3290963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).