2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide

C41H43Cl2N7O5 — CID 162354976

About 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide

2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 162354976) has the molecular formula C41H43Cl2N7O5 and a molecular weight of 784.75 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide
• PubChem CID: 162354976
• Molecular Formula: C41H43Cl2N7O5
• Molecular Weight: 784.75 g/mol
• Exact Mass: 783.27
• IUPAC Name: 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CCC7(CC6)CNC7=O)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H43Cl2N7O5/c1-54-38-25(20-44-21-26-9-13-35(51)47-26)18-32(42)39(49-38)55-33-11-10-28-27(4-2-5-29(28)33)30-6-3-7-31(36(30)43)37(52)48-34-12-8-24(19-45-34)22-50-16-14-41(15-17-50)23-46-40(41)53/h2-8,12,18-19,26,33,44H,9-11,13-17,20-23H2,1H3,(H,46,53)(H,47,51)(H,45,48,52)/t26-,33-/m0/s1
• InChIKey: BVWLFBJVXKTWRJ-UBOZLPQGSA-N
• XLogP: 5.86
• TPSA: 146.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide?

The IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide (CID 162354976) is 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CCC7(CC6)CNC7=O)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide?

The InChIKey is BVWLFBJVXKTWRJ-UBOZLPQGSA-N. The full InChI is InChI=1S/C41H43Cl2N7O5/c1-54-38-25(20-44-21-26-9-13-35(51)47-26)18-32(42)39(49-38)55-33-11-10-28-27(4-2-5-29(28)33)30-6-3-7-31(36(30)43)37(52)48-34-12-8-24(19-45-34)22-50-16-14-41(15-17-50)23-46-40(41)53/h2-8,12,18-19,26,33,44H,9-11,13-17,20-23H2,1H3,(H,46,53)(H,47,51)(H,45,48,52)/t26-,33-/m0/s1.

What are the key properties of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide?

2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 784.75 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[(3-oxo-2,7-diazaspiro[3.5]nonan-7-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 162354976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).