2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C21H19N3O2S — CID 1128949

About 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 1128949) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 1128949
• Molecular Formula: C21H19N3O2S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.12
• IUPAC Name: 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1cc2c(nc1S[C@@H]1CC(=O)N(c3ccccc3)C1=O)CCCCC2
• InChI: InChI=1S/C21H19N3O2S/c22-13-15-11-14-7-3-1-6-10-17(14)23-20(15)27-18-12-19(25)24(21(18)26)16-8-4-2-5-9-16/h2,4-5,8-9,11,18H,1,3,6-7,10,12H2/t18-/m1/s1
• InChIKey: PUKQXAICJCERSH-GOSISDBHSA-N
• XLogP: 3.65
• TPSA: 74.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The IUPAC name of 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 1128949) is 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The canonical SMILES for 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1S[C@@H]1CC(=O)N(c3ccccc3)C1=O)CCCCC2.

What is the InChIKey of 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The InChIKey is PUKQXAICJCERSH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O2S/c22-13-15-11-14-7-3-1-6-10-17(14)23-20(15)27-18-12-19(25)24(21(18)26)16-8-4-2-5-9-16/h2,4-5,8-9,11,18H,1,3,6-7,10,12H2/t18-/m1/s1.

What are the key properties of 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 1128949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).