2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C23H23N3O3S — CID 3137800

IUPAC2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-18-10-8-17(9-11-18)26-21(27)13-20(23(26)28)30-22-16(14-24)12-15-6-4-2-3-5-7-19(15)25-22/h8-12,20H,2-7,13H2,1H3
InChIKeyYNROXWIHWIAEMG-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.05
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 3137800) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID3137800
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-18-10-8-17(9-11-18)26-21(27)13-20(23(26)28)30-22-16(14-24)12-15-6-4-2-3-5-7-19(15)25-22/h8-12,20H,2-7,13H2,1H3
InChIKeyYNROXWIHWIAEMG-UHFFFAOYSA-N
XLogP4.05
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1230310
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544
2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 1230338
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 11840046
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1128949
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171467
(6R)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1022398
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23774870
N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23774872
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172102
2-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 1070849

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 3137800) is 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is COc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is YNROXWIHWIAEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-18-10-8-17(9-11-18)26-21(27)13-20(23(26)28)30-22-16(14-24)12-15-6-4-2-3-5-7-19(15)25-22/h8-12,20H,2-7,13H2,1H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 421.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 3137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).