tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate

C38H40F2N6O6 — CID 118348175

IUPACtert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H40F2N6O6/c1-37(2,3)52-36(49)46-16-15-44(5)35(48)38(46,4)23-12-14-31(41-19-23)43-28-18-27(32-25(39)9-8-10-26(32)40)42-29-21-45(34(47)33(28)29)20-22-11-13-24(50-6)17-30(22)51-7/h8-14,17-19H,15-16,20-21H2,1-7H3,(H,41,42,43)
InChIKeyQPLUEIZZCUXTET-UHFFFAOYSA-N
MW714.77 g/mol
LogP6.26
Rot. Bonds8

About tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate

tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate (PubChem CID 118348175) has the molecular formula C38H40F2N6O6 and a molecular weight of 714.77 g/mol. Its IUPAC name is tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
PubChem CID118348175
Molecular FormulaC38H40F2N6O6
Molecular Weight714.77 g/mol
Exact Mass714.30
IUPAC Nametert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H40F2N6O6/c1-37(2,3)52-36(49)46-16-15-44(5)35(48)38(46,4)23-12-14-31(41-19-23)43-28-18-27(32-25(39)9-8-10-26(32)40)42-29-21-45(34(47)33(28)29)20-22-11-13-24(50-6)17-30(22)51-7/h8-14,17-19H,15-16,20-21H2,1-7H3,(H,41,42,43)
InChIKeyQPLUEIZZCUXTET-UHFFFAOYSA-N
XLogP6.26
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate (CID 118348175) is tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cn4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate?
The InChIKey is QPLUEIZZCUXTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O6/c1-37(2,3)52-36(49)46-16-15-44(5)35(48)38(46,4)23-12-14-31(41-19-23)43-28-18-27(32-25(39)9-8-10-26(32)40)42-29-21-45(34(47)33(28)29)20-22-11-13-24(50-6)17-30(22)51-7/h8-14,17-19H,15-16,20-21H2,1-7H3,(H,41,42,43).
What are the key properties of tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate?
tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate has a molecular weight of 714.77 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 118348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).