2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C41H43Cl2N5O6 — CID 146297435

About 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 146297435) has the molecular formula C41H43Cl2N5O6 and a molecular weight of 772.73 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 146297435
• Molecular Formula: C41H43Cl2N5O6
• Molecular Weight: 772.73 g/mol
• Exact Mass: 771.26
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(CC(C(=O)O)C5)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H43Cl2N5O6/c1-52-37-23(18-44-19-26-10-14-35(49)45-26)9-12-33(46-37)31-8-4-7-30(36(31)43)27-5-3-6-29-28(27)11-13-34(29)54-39-32(42)15-24(38(47-39)53-2)20-48-21-41(22-48)16-25(17-41)40(50)51/h3-9,12,15,25-26,34,44H,10-11,13-14,16-22H2,1-2H3,(H,45,49)(H,50,51)/t26-,34-/m0/s1
• InChIKey: APNWFLABRFGEND-JKFCTSDTSA-N
• XLogP: 6.87
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 146297435) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(CC(C(=O)O)C5)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The InChIKey is APNWFLABRFGEND-JKFCTSDTSA-N. The full InChI is InChI=1S/C41H43Cl2N5O6/c1-52-37-23(18-44-19-26-10-14-35(49)45-26)9-12-33(46-37)31-8-4-7-30(36(31)43)27-5-3-6-29-28(27)11-13-34(29)54-39-32(42)15-24(38(47-39)53-2)20-48-21-41(22-48)16-25(17-41)40(50)51/h3-9,12,15,25-26,34,44H,10-11,13-14,16-22H2,1-2H3,(H,45,49)(H,50,51)/t26-,34-/m0/s1.

What are the key properties of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 772.73 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 146297435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).