1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C27H29ClN4O2S — CID 170429102

About 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170429102) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170429102
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CC1(C)CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1
• InChI: InChI=1S/C27H29ClN4O2S/c1-27(2)13-18(14-30-27)31-9-3-4-16-10-17(28)11-21(25(16)31)20-7-8-29-22-12-19(35-26(20)22)15-32-23(33)5-6-24(32)34/h7-8,10-12,18,30H,3-6,9,13-15H2,1-2H3
• InChIKey: YVVYKFJICJCEFS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170429102) is 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is CC1(C)CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1.

What is the InChIKey of 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is YVVYKFJICJCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-27(2)13-18(14-30-27)31-9-3-4-16-10-17(28)11-21(25(16)31)20-7-8-29-22-12-19(35-26(20)22)15-32-23(33)5-6-24(32)34/h7-8,10-12,18,30H,3-6,9,13-15H2,1-2H3.

What are the key properties of 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 509.08 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170429102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).