2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H38Cl2N8O3 — CID 139430271

IUPAC2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C39H38Cl2N8O3/c1-47-16-23(17-48-19-38(20-48)13-11-32(50)45-38)24-9-10-29(43-36(24)47)27-7-3-5-25(34(27)40)26-6-4-8-28(35(26)41)30-15-42-31(37(44-30)52-2)18-49-21-39(22-49)14-12-33(51)46-39/h3-10,15-16H,11-14,17-22H2,1-2H3,(H,45,50)(H,46,51)
InChIKeyIKQPEXVTWDNAAF-UHFFFAOYSA-N
MW737.69 g/mol
LogP5.61
Rot. Bonds8

About 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 139430271) has the molecular formula C39H38Cl2N8O3 and a molecular weight of 737.69 g/mol. Its IUPAC name is 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID139430271
Molecular FormulaC39H38Cl2N8O3
Molecular Weight737.69 g/mol
Exact Mass736.24
IUPAC Name2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C39H38Cl2N8O3/c1-47-16-23(17-48-19-38(20-48)13-11-32(50)45-38)24-9-10-29(43-36(24)47)27-7-3-5-25(34(27)40)26-6-4-8-28(35(26)41)30-15-42-31(37(44-30)52-2)18-49-21-39(22-49)14-12-33(51)46-39/h3-10,15-16H,11-14,17-22H2,1-2H3,(H,45,50)(H,46,51)
InChIKeyIKQPEXVTWDNAAF-UHFFFAOYSA-N
XLogP5.61
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 139430271) is 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CN6CC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is IKQPEXVTWDNAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2N8O3/c1-47-16-23(17-48-19-38(20-48)13-11-32(50)45-38)24-9-10-29(43-36(24)47)27-7-3-5-25(34(27)40)26-6-4-8-28(35(26)41)30-15-42-31(37(44-30)52-2)18-49-21-39(22-49)14-12-33(51)46-39/h3-10,15-16H,11-14,17-22H2,1-2H3,(H,45,50)(H,46,51).
What are the key properties of 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 737.69 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139430271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).