5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C30H32ClN3O4S — CID 170428915

About 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 170428915) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 170428915
• Molecular Formula: C30H32ClN3O4S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.18
• IUPAC Name: 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC1(C)OC(=O)C(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@@H]4CNC6(CCC6)C4)CCC5)c3s2)C(=O)O1
• InChI: InChI=1S/C30H32ClN3O4S/c1-29(2)37-27(35)23(28(36)38-29)13-20-14-24-26(39-20)21(6-9-32-24)22-12-18(31)11-17-5-3-10-34(25(17)22)19-15-30(33-16-19)7-4-8-30/h6,9,11-12,14,19,23,33H,3-5,7-8,10,13,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: DZUFDFSVJNVJGS-IBGZPJMESA-N
• XLogP: 5.65
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 170428915) is 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@@H]4CNC6(CCC6)C4)CCC5)c3s2)C(=O)O1.

What is the InChIKey of 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is DZUFDFSVJNVJGS-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c1-29(2)37-27(35)23(28(36)38-29)13-20-14-24-26(39-20)21(6-9-32-24)22-12-18(31)11-17-5-3-10-34(25(17)22)19-15-30(33-16-19)7-4-8-30/h6,9,11-12,14,19,23,33H,3-5,7-8,10,13,15-16H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 566.12 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 170428915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).