3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C56H61FN10O7 — CID 170735879

IUPAC3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3)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
InChIInChI=1S/C56H61FN10O7/c1-30-25-64(26-34-8-13-44-47(18-34)63(4)56(71)67(44)45-14-15-48(68)60-54(45)69)16-17-65(30)55(70)36-9-6-33(7-10-36)29-74-53-51(50-32(3)42(57)21-43-41(50)24-59-62-43)39(35-11-12-35)20-40-46(66-27-37-19-38(66)23-58-37)22-49(61-52(40)53)73-28-31(2)72-5/h6-10,13,18,20-22,24,30-31,35,37-38,45,58H,11-12,14-17,19,23,25-29H2,1-5H3,(H,59,62)(H,60,68,69)/t30-,31-,37-,38-,45?/m0/s1
InChIKeyZLLWCYUXZZIVBT-WVUMRPBFSA-N
MW1005.16 g/mol
LogP6.62
Rot. Bonds14

About 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170735879) has the molecular formula C56H61FN10O7 and a molecular weight of 1005.16 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170735879
Molecular FormulaC56H61FN10O7
Molecular Weight1005.16 g/mol
Exact Mass1004.47
IUPAC Name3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3)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
InChIInChI=1S/C56H61FN10O7/c1-30-25-64(26-34-8-13-44-47(18-34)63(4)56(71)67(44)45-14-15-48(68)60-54(45)69)16-17-65(30)55(70)36-9-6-33(7-10-36)29-74-53-51(50-32(3)42(57)21-43-41(50)24-59-62-43)39(35-11-12-35)20-40-46(66-27-37-19-38(66)23-58-37)22-49(61-52(40)53)73-28-31(2)72-5/h6-10,13,18,20-22,24,30-31,35,37-38,45,58H,11-12,14-17,19,23,25-29H2,1-5H3,(H,59,62)(H,60,68,69)/t30-,31-,37-,38-,45?/m0/s1
InChIKeyZLLWCYUXZZIVBT-WVUMRPBFSA-N
XLogP6.62
TPSA181.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.16
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170735879) is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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(N2C[C@@H]3C[C@H]2CN3)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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is ZLLWCYUXZZIVBT-WVUMRPBFSA-N. The full InChI is InChI=1S/C56H61FN10O7/c1-30-25-64(26-34-8-13-44-47(18-34)63(4)56(71)67(44)45-14-15-48(68)60-54(45)69)16-17-65(30)55(70)36-9-6-33(7-10-36)29-74-53-51(50-32(3)42(57)21-43-41(50)24-59-62-43)39(35-11-12-35)20-40-46(66-27-37-19-38(66)23-58-37)22-49(61-52(40)53)73-28-31(2)72-5/h6-10,13,18,20-22,24,30-31,35,37-38,45,58H,11-12,14-17,19,23,25-29H2,1-5H3,(H,59,62)(H,60,68,69)/t30-,31-,37-,38-,45?/m0/s1.
What are the key properties of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1005.16 g/mol, XLogP of 6.62, 14 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-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170735879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).