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

C27H29ClN4O4S — CID 175805694

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

1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid (PubChem CID 175805694) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid.

Molecular Properties

• Compound Name: 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
• PubChem CID: 175805694
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
• SMILES: CN1CC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)C1.O=CO
• InChI: InChI=1S/C26H27ClN4O2S.CH2O2/c1-29-10-7-18(14-29)30-9-2-3-16-11-17(27)12-21(25(16)30)20-6-8-28-22-13-19(34-26(20)22)15-31-23(32)4-5-24(31)33;2-1-3/h6,8,11-13,18H,2-5,7,9-10,14-15H2,1H3;1H,(H,2,3)/t18-;/m0./s1
• InChIKey: IUDMYBCOBNNSSG-FERBBOLQSA-N
• XLogP: 4.42
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid (CID 175805694) is 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid.

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

The canonical SMILES for 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid is CN1CC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)C1.O=CO.

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

The InChIKey is IUDMYBCOBNNSSG-FERBBOLQSA-N. The full InChI is InChI=1S/C26H27ClN4O2S.CH2O2/c1-29-10-7-18(14-29)30-9-2-3-16-11-17(27)12-21(25(16)30)20-6-8-28-22-13-19(34-26(20)22)15-31-23(32)4-5-24(31)33;2-1-3/h6,8,11-13,18H,2-5,7,9-10,14-15H2,1H3;1H,(H,2,3)/t18-;/m0./s1.

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

1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid has a molecular weight of 541.07 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid is sourced from PubChem (CID 175805694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).