1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

C40H36ClN5O7 — CID 175234410

About 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 175234410) has the molecular formula C40H36ClN5O7 and a molecular weight of 734.21 g/mol. Its IUPAC name is 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 175234410
• Molecular Formula: C40H36ClN5O7
• Molecular Weight: 734.21 g/mol
• Exact Mass: 733.23
• IUPAC Name: 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(OC2CCc3c(-c4cccc(-c5nc6cc(CN7CC(C(=O)O)C7)cc(C#N)c6o5)c4C)cccc32)c(Cl)cc1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C40H36ClN5O7/c1-21-27(5-3-6-28(21)37-43-33-12-22(11-23(14-42)35(33)53-37)15-45-17-25(18-45)39(47)48)29-7-4-8-31-30(29)9-10-34(31)52-38-32(41)13-24(36(44-38)51-2)16-46-19-26(20-46)40(49)50/h3-8,11-13,25-26,34H,9-10,15-20H2,1-2H3,(H,47,48)(H,49,50)
• InChIKey: ZGUPFTGSYJLDSX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 162.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.21
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 175234410) is 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is COc1nc(OC2CCc3c(-c4cccc(-c5nc6cc(CN7CC(C(=O)O)C7)cc(C#N)c6o5)c4C)cccc32)c(Cl)cc1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is ZGUPFTGSYJLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClN5O7/c1-21-27(5-3-6-28(21)37-43-33-12-22(11-23(14-42)35(33)53-37)15-45-17-25(18-45)39(47)48)29-7-4-8-31-30(29)9-10-34(31)52-38-32(41)13-24(36(44-38)51-2)16-46-19-26(20-46)40(49)50/h3-8,11-13,25-26,34H,9-10,15-20H2,1-2H3,(H,47,48)(H,49,50).

What are the key properties of 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?

1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 734.21 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 175234410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).