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

C26H33BrN4O2S — CID 86281364

IUPAC6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccc(Br)cc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H33BrN4O2S/c1-26(2)16-21-22(17-28)25(34-15-8-19-4-6-20(27)7-5-19)29-24(23(21)18-33-26)31-11-9-30(10-12-31)13-14-32-3/h4-7H,8-16,18H2,1-3H3
InChIKeyXMKUUUIWRFXFHD-UHFFFAOYSA-N
MW545.55 g/mol
LogP4.67
Rot. Bonds8

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

6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281364) has the molecular formula C26H33BrN4O2S and a molecular weight of 545.55 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281364
Molecular FormulaC26H33BrN4O2S
Molecular Weight545.55 g/mol
Exact Mass544.15
IUPAC Name6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccc(Br)cc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H33BrN4O2S/c1-26(2)16-21-22(17-28)25(34-15-8-19-4-6-20(27)7-5-19)29-24(23(21)18-33-26)31-11-9-30(10-12-31)13-14-32-3/h4-7H,8-16,18H2,1-3H3
InChIKeyXMKUUUIWRFXFHD-UHFFFAOYSA-N
XLogP4.67
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281364) is 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccc(Br)cc3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XMKUUUIWRFXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O2S/c1-26(2)16-21-22(17-28)25(34-15-8-19-4-6-20(27)7-5-19)29-24(23(21)18-33-26)31-11-9-30(10-12-31)13-14-32-3/h4-7H,8-16,18H2,1-3H3.
What are the key properties of 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 545.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).