2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde

C40H42Cl2N8O3 — CID 170233679

About 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde (PubChem CID 170233679) has the molecular formula C40H42Cl2N8O3 and a molecular weight of 753.74 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde
• PubChem CID: 170233679
• Molecular Formula: C40H42Cl2N8O3
• Molecular Weight: 753.74 g/mol
• Exact Mass: 752.28
• IUPAC Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde
• SMILES: CNCC1(CC=O)CN(Cc2cn(C)c3nc(-c4cccc(-c5cccc(-c6cnc(CN7CC8(CNC(=O)C8)C7)c(OC)n6)c5Cl)c4Cl)ccc23)C1
• InChI: InChI=1S/C40H42Cl2N8O3/c1-43-19-39(12-13-51)21-49(22-39)17-25-16-48(2)37-26(25)10-11-31(46-37)29-8-4-6-27(35(29)41)28-7-5-9-30(36(28)42)32-15-44-33(38(47-32)53-3)18-50-23-40(24-50)14-34(52)45-20-40/h4-11,13,15-16,43H,12,14,17-24H2,1-3H3,(H,45,52)
• InChIKey: JPRPEZSVNNPLBK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde?

The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde (CID 170233679) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde is CNCC1(CC=O)CN(Cc2cn(C)c3nc(-c4cccc(-c5cccc(-c6cnc(CN7CC8(CNC(=O)C8)C7)c(OC)n6)c5Cl)c4Cl)ccc23)C1.

What is the InChIKey of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde?

The InChIKey is JPRPEZSVNNPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N8O3/c1-43-19-39(12-13-51)21-49(22-39)17-25-16-48(2)37-26(25)10-11-31(46-37)29-8-4-6-27(35(29)41)28-7-5-9-30(36(28)42)32-15-44-33(38(47-32)53-3)18-50-23-40(24-50)14-34(52)45-20-40/h4-11,13,15-16,43H,12,14,17-24H2,1-3H3,(H,45,52).

What are the key properties of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde?

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde has a molecular weight of 753.74 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-3-(methylaminomethyl)azetidin-3-yl]acetaldehyde is sourced from PubChem (CID 170233679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).