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

C22H21N3O2S — CID 11840046

IUPAC2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SC1CC(=O)N(c3ccccc3)C1=O)CCCCCC2
InChIInChI=1S/C22H21N3O2S/c23-14-16-12-15-8-4-1-2-7-11-18(15)24-21(16)28-19-13-20(26)25(22(19)27)17-9-5-3-6-10-17/h3,5-6,9-10,12,19H,1-2,4,7-8,11,13H2
InChIKeyICFGHZXOWGPNCI-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.04
Rot. Bonds3

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

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 11840046) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID11840046
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SC1CC(=O)N(c3ccccc3)C1=O)CCCCCC2
InChIInChI=1S/C22H21N3O2S/c23-14-16-12-15-8-4-1-2-7-11-18(15)24-21(16)28-19-13-20(26)25(22(19)27)17-9-5-3-6-10-17/h3,5-6,9-10,12,19H,1-2,4,7-8,11,13H2
InChIKeyICFGHZXOWGPNCI-UHFFFAOYSA-N
XLogP4.04
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 11840046) is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SC1CC(=O)N(c3ccccc3)C1=O)CCCCCC2.
What is the InChIKey of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is ICFGHZXOWGPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-14-16-12-15-8-4-1-2-7-11-18(15)24-21(16)28-19-13-20(26)25(22(19)27)17-9-5-3-6-10-17/h3,5-6,9-10,12,19H,1-2,4,7-8,11,13H2.
What are the key properties of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 11840046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).