3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H54ClN7O6S2 — CID 170952460

About 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952460) has the molecular formula C46H54ClN7O6S2 and a molecular weight of 900.57 g/mol. Its IUPAC name is 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952460
• Molecular Formula: C46H54ClN7O6S2
• Molecular Weight: 900.57 g/mol
• Exact Mass: 899.33
• IUPAC Name: 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1cc2c(cc(Cl)c(=O)n2C2CCCC2)s1
• InChI: InChI=1S/C46H54ClN7O6S2/c1-28-21-32(8-9-35(28)48-42-24-39-40(61-42)23-34(47)44(57)53(39)30-5-3-4-6-30)62(59,60)33-25-46(26-33)15-19-51(20-16-46)27-29-13-17-52(18-14-29)31-7-10-36-38(22-31)50(2)45(58)54(36)37-11-12-41(55)49-43(37)56/h7-10,21-24,29-30,33,37,48H,3-6,11-20,25-27H2,1-2H3,(H,49,55,56)
• InChIKey: OIGRHSYLVNIYBK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.57
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952460) is 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1cc2c(cc(Cl)c(=O)n2C2CCCC2)s1.

What is the InChIKey of 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OIGRHSYLVNIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClN7O6S2/c1-28-21-32(8-9-35(28)48-42-24-39-40(61-42)23-34(47)44(57)53(39)30-5-3-4-6-30)62(59,60)33-25-46(26-33)15-19-51(20-16-46)27-29-13-17-52(18-14-29)31-7-10-36-38(22-31)50(2)45(58)54(36)37-11-12-41(55)49-43(37)56/h7-10,21-24,29-30,33,37,48H,3-6,11-20,25-27H2,1-2H3,(H,49,55,56).

What are the key properties of 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 900.57 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[4-[(6-chloro-4-cyclopentyl-5-oxothieno[3,2-b]pyridin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).