2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C40H43Cl2N9O3 — CID 139430067

About 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 139430067) has the molecular formula C40H43Cl2N9O3 and a molecular weight of 768.75 g/mol. Its IUPAC name is 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 139430067
• Molecular Formula: C40H43Cl2N9O3
• Molecular Weight: 768.75 g/mol
• Exact Mass: 767.29
• IUPAC Name: 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• SMILES: CCn1cc(CN2CC3(CNC(=O)C3)C2)c2ncc(C3=CCC(C)C(c4cccc(-c5cnc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)=C3Cl)nc21
• InChI: InChI=1S/C40H43Cl2N9O3/c1-4-51-15-24(14-49-19-39(20-49)10-31(52)45-17-39)36-37(51)47-28(13-44-36)26-9-8-23(2)33(35(26)42)27-7-5-6-25(34(27)41)29-12-43-30(38(48-29)54-3)16-50-21-40(22-50)11-32(53)46-18-40/h5-7,9,12-13,15,23H,4,8,10-11,14,16-22H2,1-3H3,(H,45,52)(H,46,53)
• InChIKey: HTABRWSXOYBTOT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 139430067) is 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is CCn1cc(CN2CC3(CNC(=O)C3)C2)c2ncc(C3=CCC(C)C(c4cccc(-c5cnc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)=C3Cl)nc21.

What is the InChIKey of 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The InChIKey is HTABRWSXOYBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N9O3/c1-4-51-15-24(14-49-19-39(20-49)10-31(52)45-17-39)36-37(51)47-28(13-44-36)26-9-8-23(2)33(35(26)42)27-7-5-6-25(34(27)41)29-12-43-30(38(48-29)54-3)16-50-21-40(22-50)11-32(53)46-18-40/h5-7,9,12-13,15,23H,4,8,10-11,14,16-22H2,1-3H3,(H,45,52)(H,46,53).

What are the key properties of 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 768.75 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-chloro-5-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).