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

C23H27N3O3S — CID 655811

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2)12-18-19(13-24)22(30-15-16-4-6-17(27-3)7-5-16)25-21(20(18)14-29-23)26-8-10-28-11-9-26/h4-7H,8-12,14-15H2,1-3H3
InChIKeyKLEPRYRYQKKFSR-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.94
Rot. Bonds5

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

6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 655811) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID655811
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2)12-18-19(13-24)22(30-15-16-4-6-17(27-3)7-5-16)25-21(20(18)14-29-23)26-8-10-28-11-9-26/h4-7H,8-12,14-15H2,1-3H3
InChIKeyKLEPRYRYQKKFSR-UHFFFAOYSA-N
XLogP3.94
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 655811) is 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is KLEPRYRYQKKFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2)12-18-19(13-24)22(30-15-16-4-6-17(27-3)7-5-16)25-21(20(18)14-29-23)26-8-10-28-11-9-26/h4-7H,8-12,14-15H2,1-3H3.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 425.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 655811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).