7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one

C38H39Cl2N9O3 — CID 139430366

IUPAC7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CCC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H39Cl2N9O3/c1-48-19-22(20-49-14-13-38(21-49)12-11-32(51)47-38)35-36(48)45-28(18-43-35)26-7-3-5-24(33(26)39)25-6-4-8-27(34(25)40)29-17-42-30(37(46-29)52-2)16-41-15-23-9-10-31(50)44-23/h3-8,17-19,23,41H,9-16,20-21H2,1-2H3,(H,44,50)(H,47,51)/t23-,38?/m1/s1
InChIKeyDZMDSDQNVNKWTB-KYCCWORLSA-N
MW740.70 g/mol
LogP5.30
Rot. Bonds10

About 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one

7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one (PubChem CID 139430366) has the molecular formula C38H39Cl2N9O3 and a molecular weight of 740.70 g/mol. Its IUPAC name is 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one
PubChem CID139430366
Molecular FormulaC38H39Cl2N9O3
Molecular Weight740.70 g/mol
Exact Mass739.26
IUPAC Name7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CCC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H39Cl2N9O3/c1-48-19-22(20-49-14-13-38(21-49)12-11-32(51)47-38)35-36(48)45-28(18-43-35)26-7-3-5-24(33(26)39)25-6-4-8-27(34(25)40)29-17-42-30(37(46-29)52-2)16-41-15-23-9-10-31(50)44-23/h3-8,17-19,23,41H,9-16,20-21H2,1-2H3,(H,44,50)(H,47,51)/t23-,38?/m1/s1
InChIKeyDZMDSDQNVNKWTB-KYCCWORLSA-N
XLogP5.30
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.70
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one (CID 139430366) is 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CN6CCC7(CCC(=O)N7)C6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is DZMDSDQNVNKWTB-KYCCWORLSA-N. The full InChI is InChI=1S/C38H39Cl2N9O3/c1-48-19-22(20-49-14-13-38(21-49)12-11-32(51)47-38)35-36(48)45-28(18-43-35)26-7-3-5-24(33(26)39)25-6-4-8-27(34(25)40)29-17-42-30(37(46-29)52-2)16-41-15-23-9-10-31(50)44-23/h3-8,17-19,23,41H,9-16,20-21H2,1-2H3,(H,44,50)(H,47,51)/t23-,38?/m1/s1.
What are the key properties of 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one?
7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 740.70 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methyl]-1,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 139430366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).