3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C55H60FN9O8 — CID 170735876

About 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170735876) has the molecular formula C55H60FN9O8 and a molecular weight of 994.14 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170735876
• Molecular Formula: C55H60FN9O8
• Molecular Weight: 994.14 g/mol
• Exact Mass: 993.45
• IUPAC Name: 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CO[C@@H](C)COc1cc(O[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1
• InChI: InChI=1S/C55H60FN9O8/c1-30-26-63(27-34-8-13-43-45(20-34)62(4)55(69)65(43)44-14-15-47(66)59-53(44)67)18-19-64(30)54(68)36-9-6-33(7-10-36)29-72-52-50(49-32(3)41(56)22-42-40(49)25-58-61-42)38(35-11-12-35)21-39-46(73-37-16-17-57-24-37)23-48(60-51(39)52)71-28-31(2)70-5/h6-10,13,20-23,25,30-31,35,37,44,57H,11-12,14-19,24,26-29H2,1-5H3,(H,58,61)(H,59,66,67)/t30-,31-,37-,44?/m0/s1
• InChIKey: VHGCUUMARPWUJZ-URTZFFPLSA-N
• XLogP: 6.81
• TPSA: 187.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.14
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170735876) is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CO[C@@H](C)COc1cc(O[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1.

What is the InChIKey of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is VHGCUUMARPWUJZ-URTZFFPLSA-N. The full InChI is InChI=1S/C55H60FN9O8/c1-30-26-63(27-34-8-13-43-45(20-34)62(4)55(69)65(43)44-14-15-47(66)59-53(44)67)18-19-64(30)54(68)36-9-6-33(7-10-36)29-72-52-50(49-32(3)41(56)22-42-40(49)25-58-61-42)38(35-11-12-35)21-39-46(73-37-16-17-57-24-37)23-48(60-51(39)52)71-28-31(2)70-5/h6-10,13,20-23,25,30-31,35,37,44,57H,11-12,14-19,24,26-29H2,1-5H3,(H,58,61)(H,59,66,67)/t30-,31-,37-,44?/m0/s1.

What are the key properties of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 994.14 g/mol, XLogP of 6.81, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(3S)-pyrrolidin-3-yl]oxyquinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170735876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).