5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C49H48ClN7O5 — CID 166692562

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166692562) has the molecular formula C49H48ClN7O5 and a molecular weight of 850.42 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166692562
• Molecular Formula: C49H48ClN7O5
• Molecular Weight: 850.42 g/mol
• Exact Mass: 849.34
• IUPAC Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)ccc3c2)c1C
• InChI: InChI=1S/C49H48ClN7O5/c1-30-36(29-62-46-20-45(61-28-33-17-32(21-51)22-52-23-33)37(19-44(46)50)25-54-27-39-11-14-48(59)56-39)5-3-7-42(30)43-8-4-6-41(31(43)2)34-15-16-57-40(18-34)12-9-35(49(57)60)24-53-26-38-10-13-47(58)55-38/h3-9,12,15-20,22-23,38-39,53-54H,10-11,13-14,24-29H2,1-2H3,(H,55,58)(H,56,59)/t38-,39+/m0/s1
• InChIKey: DMXSCQOFGSJNBP-ZESVVUHVSA-N
• XLogP: 7.06
• TPSA: 158.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.42
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 166692562) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)ccc3c2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DMXSCQOFGSJNBP-ZESVVUHVSA-N. The full InChI is InChI=1S/C49H48ClN7O5/c1-30-36(29-62-46-20-45(61-28-33-17-32(21-51)22-52-23-33)37(19-44(46)50)25-54-27-39-11-14-48(59)56-39)5-3-7-42(30)43-8-4-6-41(31(43)2)34-15-16-57-40(18-34)12-9-35(49(57)60)24-53-26-38-10-13-47(58)55-38/h3-9,12,15-20,22-23,38-39,53-54H,10-11,13-14,24-29H2,1-2H3,(H,55,58)(H,56,59)/t38-,39+/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 850.42 g/mol, XLogP of 7.06, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166692562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).