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

C27H29ClN4O2S — CID 164871518

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

1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 164871518) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-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-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 164871518
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@H]3CCCNCC3)CCC4)c2s1
• InChI: InChI=1S/C27H29ClN4O2S/c28-18-13-17-3-2-12-31(19-4-1-9-29-10-7-19)26(17)22(14-18)21-8-11-30-23-15-20(35-27(21)23)16-32-24(33)5-6-25(32)34/h8,11,13-15,19,29H,1-7,9-10,12,16H2/t19-/m0/s1
• InChIKey: LMJZATKBRABJGZ-IBGZPJMESA-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-[1-[(4S)-azepan-4-yl]-6-chloro-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-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 164871518) is 1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-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-[(4S)-azepan-4-yl]-6-chloro-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-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@H]3CCCNCC3)CCC4)c2s1.

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

The InChIKey is LMJZATKBRABJGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c28-18-13-17-3-2-12-31(19-4-1-9-29-10-7-19)26(17)22(14-18)21-8-11-30-23-15-20(35-27(21)23)16-32-24(33)5-6-25(32)34/h8,11,13-15,19,29H,1-7,9-10,12,16H2/t19-/m0/s1.

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

1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-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-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164871518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).