1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C29H31ClN4O2S — CID 170429094

About 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170429094) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170429094
• Molecular Formula: C29H31ClN4O2S
• Molecular Weight: 535.11 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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]3CC[C@]5(CCCN5)C3)CCC4)c2s1
• InChI: InChI=1S/C29H31ClN4O2S/c30-19-13-18-3-1-12-33(20-6-9-29(16-20)8-2-10-32-29)27(18)23(14-19)22-7-11-31-24-15-21(37-28(22)24)17-34-25(35)4-5-26(34)36/h7,11,13-15,20,32H,1-6,8-10,12,16-17H2/t20-,29+/m0/s1
• InChIKey: ICWXVCHABIISCO-AFJIDDCJSA-N
• XLogP: 5.69
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.11
LogP ≤ 5	5.69
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-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170429094) is 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-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]3CC[C@]5(CCCN5)C3)CCC4)c2s1.

What is the InChIKey of 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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 ICWXVCHABIISCO-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c30-19-13-18-3-1-12-33(20-6-9-29(16-20)8-2-10-32-29)27(18)23(14-19)22-7-11-31-24-15-21(37-28(22)24)17-34-25(35)4-5-26(34)36/h7,11,13-15,20,32H,1-6,8-10,12,16-17H2/t20-,29+/m0/s1.

What are the key properties of 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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-[(5R,8S)-1-azaspiro[4.4]nonan-8-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 535.11 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-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 170429094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).