3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H24N4O5S — CID 1422474

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H24N4O5S/c1-23(2)11-17-18(12-24)22(25-21(19(17)13-32-23)26-7-9-31-10-8-26)33-14-20(28)15-3-5-16(6-4-15)27(29)30/h3-6H,7-11,13-14H2,1-2H3
InChIKeyBPCPULMWDZDQSV-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.52
Rot. Bonds6

About 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1422474) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1422474
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H24N4O5S/c1-23(2)11-17-18(12-24)22(25-21(19(17)13-32-23)26-7-9-31-10-8-26)33-14-20(28)15-3-5-16(6-4-15)27(29)30/h3-6H,7-11,13-14H2,1-2H3
InChIKeyBPCPULMWDZDQSV-UHFFFAOYSA-N
XLogP3.52
TPSA118.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 1422474) is 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BPCPULMWDZDQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-23(2)11-17-18(12-24)22(25-21(19(17)13-32-23)26-7-9-31-10-8-26)33-14-20(28)15-3-5-16(6-4-15)27(29)30/h3-6H,7-11,13-14H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 468.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1422474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).