(3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione

C43H47BrN10O5 — CID 178116168

About (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione

(3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116168) has the molecular formula C43H47BrN10O5 and a molecular weight of 863.82 g/mol. Its IUPAC name is (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 178116168
• Molecular Formula: C43H47BrN10O5
• Molecular Weight: 863.82 g/mol
• Exact Mass: 862.29
• IUPAC Name: (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCN(C)C(C(=O)N5CCCC6(CCN(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)C6)C5)C4)cc3)c2[nH]1
• InChI: InChI=1S/C43H47BrN10O5/c1-26-32(22-51(3)49-26)38-47-36-37(33(44)21-45-39(36)48-38)59-30-11-7-28(8-12-30)41(57)52-20-19-50(2)34(23-52)42(58)54-17-4-15-43(25-54)16-18-53(24-43)29-9-5-27(6-10-29)31-13-14-35(55)46-40(31)56/h5-12,21-22,31,34H,4,13-20,23-25H2,1-3H3,(H,45,47,48)(H,46,55,56)/t31-,34?,43?/m0/s1
• InChIKey: KUFONZYBPPRKBB-CONUKOPUSA-N
• XLogP: 5.02
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione (CID 178116168) is (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Br)c(Oc3ccc(C(=O)N4CCN(C)C(C(=O)N5CCCC6(CCN(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)C6)C5)C4)cc3)c2[nH]1.

What is the InChIKey of (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?

The InChIKey is KUFONZYBPPRKBB-CONUKOPUSA-N. The full InChI is InChI=1S/C43H47BrN10O5/c1-26-32(22-51(3)49-26)38-47-36-37(33(44)21-45-39(36)48-38)59-30-11-7-28(8-12-30)41(57)52-20-19-50(2)34(23-52)42(58)54-17-4-15-43(25-54)16-18-53(24-43)29-9-5-27(6-10-29)31-13-14-35(55)46-40(31)56/h5-12,21-22,31,34H,4,13-20,23-25H2,1-3H3,(H,45,47,48)(H,46,55,56)/t31-,34?,43?/m0/s1.

What are the key properties of (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione?

(3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione has a molecular weight of 863.82 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[7-[4-[4-[[6-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]-1-methylpiperazine-2-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).