2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H39Cl2N9O3 — CID 139457842

IUPAC2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCCn1cc(CN2CC3(CCC(=O)N3)C2)c2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)c3Cl)nc21
InChIInChI=1S/C39H39Cl2N9O3/c1-3-50-17-23(16-48-19-38(20-48)12-10-31(51)46-38)35-36(50)44-28(15-43-35)26-8-4-6-24(33(26)40)25-7-5-9-27(34(25)41)29-14-42-30(37(45-29)53-2)18-49-21-39(22-49)13-11-32(52)47-39/h4-9,14-15,17H,3,10-13,16,18-22H2,1-2H3,(H,46,51)(H,47,52)
InChIKeyKTMGFFXUHRNORJ-UHFFFAOYSA-N
MW752.71 g/mol
LogP5.49
Rot. Bonds9

About 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 139457842) has the molecular formula C39H39Cl2N9O3 and a molecular weight of 752.71 g/mol. Its IUPAC name is 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID139457842
Molecular FormulaC39H39Cl2N9O3
Molecular Weight752.71 g/mol
Exact Mass751.26
IUPAC Name2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCCn1cc(CN2CC3(CCC(=O)N3)C2)c2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)c3Cl)nc21
InChIInChI=1S/C39H39Cl2N9O3/c1-3-50-17-23(16-48-19-38(20-48)12-10-31(51)46-38)35-36(50)44-28(15-43-35)26-8-4-6-24(33(26)40)25-7-5-9-27(34(25)41)29-14-42-30(37(45-29)53-2)18-49-21-39(22-49)13-11-32(52)47-39/h4-9,14-15,17H,3,10-13,16,18-22H2,1-2H3,(H,46,51)(H,47,52)
InChIKeyKTMGFFXUHRNORJ-UHFFFAOYSA-N
XLogP5.49
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 139457842) is 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is CCn1cc(CN2CC3(CCC(=O)N3)C2)c2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)c3Cl)nc21.
What is the InChIKey of 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is KTMGFFXUHRNORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N9O3/c1-3-50-17-23(16-48-19-38(20-48)12-10-31(51)46-38)35-36(50)44-28(15-43-35)26-8-4-6-24(33(26)40)25-7-5-9-27(34(25)41)29-14-42-30(37(45-29)53-2)18-49-21-39(22-49)13-11-32(52)47-39/h4-9,14-15,17H,3,10-13,16,18-22H2,1-2H3,(H,46,51)(H,47,52).
What are the key properties of 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 752.71 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[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]-5-ethylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139457842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).