(3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C45H52ClN9O4 — CID 178116448

About (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116448) has the molecular formula C45H52ClN9O4 and a molecular weight of 818.42 g/mol. Its IUPAC name is (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 178116448
• Molecular Formula: C45H52ClN9O4
• Molecular Weight: 818.42 g/mol
• Exact Mass: 817.38
• IUPAC Name: (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C4CCN(C(=O)C5CCN(CC6CCN(c7cccc([C@@H]8CCC(=O)NC8=O)c7)CC6)CC5)CC4)cc3)c2[nH]1
• InChI: InChI=1S/C45H52ClN9O4/c1-28-37(27-52(2)51-28)42-49-40-41(38(46)25-47-43(40)50-42)59-35-8-6-30(7-9-35)31-16-22-55(23-17-31)45(58)32-14-18-53(19-15-32)26-29-12-20-54(21-13-29)34-5-3-4-33(24-34)36-10-11-39(56)48-44(36)57/h3-9,24-25,27,29,31-32,36H,10-23,26H2,1-2H3,(H,47,49,50)(H,48,56,57)/t36-/m0/s1
• InChIKey: DDIYTVAGNJGJGL-BHVANESWSA-N
• XLogP: 6.97
• TPSA: 141.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.42
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116448) is (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C4CCN(C(=O)C5CCN(CC6CCN(c7cccc([C@@H]8CCC(=O)NC8=O)c7)CC6)CC5)CC4)cc3)c2[nH]1.

What is the InChIKey of (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is DDIYTVAGNJGJGL-BHVANESWSA-N. The full InChI is InChI=1S/C45H52ClN9O4/c1-28-37(27-52(2)51-28)42-49-40-41(38(46)25-47-43(40)50-42)59-35-8-6-30(7-9-35)31-16-22-55(23-17-31)45(58)32-14-18-53(19-15-32)26-29-12-20-54(21-13-29)34-5-3-4-33(24-34)36-10-11-39(56)48-44(36)57/h3-9,24-25,27,29,31-32,36H,10-23,26H2,1-2H3,(H,47,49,50)(H,48,56,57)/t36-/m0/s1.

What are the key properties of (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 818.42 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-[[4-[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).