6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H28N4O2S — CID 86281091

IUPAC6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3c[nH]c4ccccc34)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C25H28N4O2S/c1-25(2)13-19-20(14-26)24(28-23(21(19)16-31-25)29-8-10-30-11-9-29)32-12-7-17-15-27-22-6-4-3-5-18(17)22/h3-6,15,27H,7-13,16H2,1-2H3
InChIKeyMURWVVMLSFJJSH-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.46
Rot. Bonds5

About 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281091) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281091
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3c[nH]c4ccccc34)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C25H28N4O2S/c1-25(2)13-19-20(14-26)24(28-23(21(19)16-31-25)29-8-10-30-11-9-29)32-12-7-17-15-27-22-6-4-3-5-18(17)22/h3-6,15,27H,7-13,16H2,1-2H3
InChIKeyMURWVVMLSFJJSH-UHFFFAOYSA-N
XLogP4.46
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281091) is 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCc3c[nH]c4ccccc34)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is MURWVVMLSFJJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-25(2)13-19-20(14-26)24(28-23(21(19)16-31-25)29-8-10-30-11-9-29)32-12-7-17-15-27-22-6-4-3-5-18(17)22/h3-6,15,27H,7-13,16H2,1-2H3.
What are the key properties of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 448.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).