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

C28H34N4O3S — CID 86281228

IUPAC6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCn1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c2ccccc21
InChIInChI=1S/C28H34N4O3S/c1-28(2)16-22-23(17-29)27(30-26(24(22)19-35-28)31-10-13-34-14-11-31)36-15-8-20-18-32(9-12-33-3)25-7-5-4-6-21(20)25/h4-7,18H,8-16,19H2,1-3H3
InChIKeyDUYQSPOGKWILDM-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.58
Rot. Bonds8

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

6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281228) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 6-[2-[1-(2-methoxyethyl)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-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281228
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCn1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c2ccccc21
InChIInChI=1S/C28H34N4O3S/c1-28(2)16-22-23(17-29)27(30-26(24(22)19-35-28)31-10-13-34-14-11-31)36-15-8-20-18-32(9-12-33-3)25-7-5-4-6-21(20)25/h4-7,18H,8-16,19H2,1-3H3
InChIKeyDUYQSPOGKWILDM-UHFFFAOYSA-N
XLogP4.58
TPSA72.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2-methoxyethyl)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-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281228) is 6-[2-[1-(2-methoxyethyl)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-[1-(2-methoxyethyl)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-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCn1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c2ccccc21.
What is the InChIKey of 6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DUYQSPOGKWILDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-28(2)16-22-23(17-29)27(30-26(24(22)19-35-28)31-10-13-34-14-11-31)36-15-8-20-18-32(9-12-33-3)25-7-5-4-6-21(20)25/h4-7,18H,8-16,19H2,1-3H3.
What are the key properties of 6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-[1-(2-methoxyethyl)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 506.67 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2-methoxyethyl)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 86281228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).