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

C38H37Cl2N5O5 — CID 170226670

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

1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid (PubChem CID 170226670) has the molecular formula C38H37Cl2N5O5 and a molecular weight of 714.65 g/mol. Its IUPAC name is 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 170226670
• Molecular Formula: C38H37Cl2N5O5
• Molecular Weight: 714.65 g/mol
• Exact Mass: 713.22
• IUPAC Name: 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1C[C@@H](N1CC(C(=O)O)C1)C2
• InChI: InChI=1S/C38H37Cl2N5O5/c1-49-32-13-22(11-21-12-24(14-29(21)32)45-16-23(17-45)37(47)48)25-5-3-6-26(34(25)39)27-7-4-8-28(35(27)40)30-15-41-31(36(42-30)50-2)18-44-19-38(20-44)10-9-33(46)43-38/h3-8,11,13,15,23-24H,9-10,12,14,16-20H2,1-2H3,(H,43,46)(H,47,48)/t24-/m0/s1
• InChIKey: ARHKZTSFZWRMRC-DEOSSOPVSA-N
• XLogP: 5.75
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid (CID 170226670) is 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1C[C@@H](N1CC(C(=O)O)C1)C2.

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

The InChIKey is ARHKZTSFZWRMRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H37Cl2N5O5/c1-49-32-13-22(11-21-12-24(14-29(21)32)45-16-23(17-45)37(47)48)25-5-3-6-26(34(25)39)27-7-4-8-28(35(27)40)30-15-41-31(36(42-30)50-2)18-44-19-38(20-44)10-9-33(46)43-38/h3-8,11,13,15,23-24H,9-10,12,14,16-20H2,1-2H3,(H,43,46)(H,47,48)/t24-/m0/s1.

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

1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid has a molecular weight of 714.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 170226670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).