2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

C38H38Cl2N4O5 — CID 158448013

About 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 158448013) has the molecular formula C38H38Cl2N4O5 and a molecular weight of 701.65 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• PubChem CID: 158448013
• Molecular Formula: C38H38Cl2N4O5
• Molecular Weight: 701.65 g/mol
• Exact Mass: 700.22
• IUPAC Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1
• InChI: InChI=1S/C38H38Cl2N4O5/c1-48-36-24(19-43-17-23(18-43)15-33(46)47)9-11-31(41-36)29-7-3-5-27(34(29)39)28-6-4-8-30(35(28)40)32-12-10-25(37(42-32)49-2)20-44-21-38(22-44)14-13-26(45)16-38/h3-12,23H,13-22H2,1-2H3,(H,46,47)
• InChIKey: HDPYXJOBNHMKPA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.65
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (CID 158448013) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1.

What is the InChIKey of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The InChIKey is HDPYXJOBNHMKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N4O5/c1-48-36-24(19-43-17-23(18-43)15-33(46)47)9-11-31(41-36)29-7-3-5-27(34(29)39)28-6-4-8-30(35(28)40)32-12-10-25(37(42-32)49-2)20-44-21-38(22-44)14-13-26(45)16-38/h3-12,23H,13-22H2,1-2H3,(H,46,47).

What are the key properties of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 701.65 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 158448013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).