1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C40H40Cl2N4O6 — CID 158165645

About 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 158165645) has the molecular formula C40H40Cl2N4O6 and a molecular weight of 743.69 g/mol. Its IUPAC name is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 158165645
• Molecular Formula: C40H40Cl2N4O6
• Molecular Weight: 743.69 g/mol
• Exact Mass: 742.23
• IUPAC Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C(=O)O)C4)cc3Cl)c2Cl)ccc1CN1CC2(CCC(=O)C2)C1
• InChI: InChI=1S/C40H40Cl2N4O6/c1-50-36-23(17-46-21-40(22-46)14-13-26(47)16-40)9-11-33(43-36)31-8-4-7-30(35(31)42)27-5-3-6-29-28(27)10-12-34(29)52-38-32(41)15-24(37(44-38)51-2)18-45-19-25(20-45)39(48)49/h3-9,11,15,25,34H,10,12-14,16-22H2,1-2H3,(H,48,49)/t34-/m0/s1
• InChIKey: FWUQRSAXAOHZPJ-UMSFTDKQSA-N
• XLogP: 7.27
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.69
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 158165645) is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C(=O)O)C4)cc3Cl)c2Cl)ccc1CN1CC2(CCC(=O)C2)C1.

What is the InChIKey of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is FWUQRSAXAOHZPJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H40Cl2N4O6/c1-50-36-23(17-46-21-40(22-46)14-13-26(47)16-40)9-11-33(43-36)31-8-4-7-30(35(31)42)27-5-3-6-29-28(27)10-12-34(29)52-38-32(41)15-24(37(44-38)51-2)18-45-19-25(20-45)39(48)49/h3-9,11,15,25,34H,10,12-14,16-22H2,1-2H3,(H,48,49)/t34-/m0/s1.

What are the key properties of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 743.69 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 158165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).