3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid

C27H28ClN5O4S — CID 175805767

About 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid

3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid (PubChem CID 175805767) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid.

Molecular Properties

• Compound Name: 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid
• PubChem CID: 175805767
• Molecular Formula: C27H28ClN5O4S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid
• SMILES: Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O.O=CO
• InChI: InChI=1S/C26H26ClN5O2S.CH2O2/c1-30-10-6-23(33)32(26(30)34)15-19-13-22-25(35-19)20(5-8-29-22)21-12-17(27)11-16-3-2-9-31(24(16)21)18-4-7-28-14-18;2-1-3/h5-6,8,10-13,18,28H,2-4,7,9,14-15H2,1H3;1H,(H,2,3)/t18-;/m0./s1
• InChIKey: JDBLUDXDVKZOOT-FERBBOLQSA-N
• XLogP: 3.34
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid?

The IUPAC name of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid (CID 175805767) is 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid.

What is the SMILES notation for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid?

The canonical SMILES for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid is Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O.O=CO.

What is the InChIKey of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid?

The InChIKey is JDBLUDXDVKZOOT-FERBBOLQSA-N. The full InChI is InChI=1S/C26H26ClN5O2S.CH2O2/c1-30-10-6-23(33)32(26(30)34)15-19-13-22-25(35-19)20(5-8-29-22)21-12-17(27)11-16-3-2-9-31(24(16)21)18-4-7-28-14-18;2-1-3/h5-6,8,10-13,18,28H,2-4,7,9,14-15H2,1H3;1H,(H,2,3)/t18-;/m0./s1.

What are the key properties of 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid?

3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid has a molecular weight of 554.07 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid is sourced from PubChem (CID 175805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).