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

C27H30N4O3S — CID 164871312

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

1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 164871312) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-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-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 164871312
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CO[C@H]1CNC[C@@H]1N1CCCc2cc(C)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c21
• InChI: InChI=1S/C27H30N4O3S/c1-16-10-17-4-3-9-30(22-13-28-14-23(22)34-2)26(17)20(11-16)19-7-8-29-21-12-18(35-27(19)21)15-31-24(32)5-6-25(31)33/h7-8,10-12,22-23,28H,3-6,9,13-15H2,1-2H3/t22-,23-/m0/s1
• InChIKey: AWQJDAUUIYKJNR-GOTSBHOMSA-N
• XLogP: 3.66
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-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-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 164871312) is 1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-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-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-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-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is CO[C@H]1CNC[C@@H]1N1CCCc2cc(C)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c21.

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

The InChIKey is AWQJDAUUIYKJNR-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16-10-17-4-3-9-30(22-13-28-14-23(22)34-2)26(17)20(11-16)19-7-8-29-21-12-18(35-27(19)21)15-31-24(32)5-6-25(31)33/h7-8,10-12,22-23,28H,3-6,9,13-15H2,1-2H3/t22-,23-/m0/s1.

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

1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 490.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164871312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).