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

C35H34F2N4O7 — CID 118348142

IUPAC3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
InChIInChI=1S/C35H34F2N4O7/c1-35(2,3)48-34(44)29(33(43)47-6)19-11-13-28(38-16-19)40-25-15-24(30-22(36)8-7-9-23(30)37)39-26-18-41(32(42)31(25)26)17-20-10-12-21(45-4)14-27(20)46-5/h7-16,29H,17-18H2,1-6H3,(H,38,39,40)
InChIKeyZQKMYUXTWUCQLT-UHFFFAOYSA-N
MW660.67 g/mol
LogP5.94
Rot. Bonds10

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

3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate (PubChem CID 118348142) has the molecular formula C35H34F2N4O7 and a molecular weight of 660.67 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate
PubChem CID118348142
Molecular FormulaC35H34F2N4O7
Molecular Weight660.67 g/mol
Exact Mass660.24
IUPAC Name3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
InChIInChI=1S/C35H34F2N4O7/c1-35(2,3)48-34(44)29(33(43)47-6)19-11-13-28(38-16-19)40-25-15-24(30-22(36)8-7-9-23(30)37)39-26-18-41(32(42)31(25)26)17-20-10-12-21(45-4)14-27(20)46-5/h7-16,29H,17-18H2,1-6H3,(H,38,39,40)
InChIKeyZQKMYUXTWUCQLT-UHFFFAOYSA-N
XLogP5.94
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

CID 146606888
CID 146606888
CID 146012420
CID 146012420
CID 10281658
CID 10281658
CID 58317525
CID 58317525
CID 58317534
CID 58317534
CID 58317597
CID 58317597
CID 58317670
CID 58317670
CID 58317694
CID 58317694
CID 60118180
CID 60118180
CID 60118438
CID 60118438
CID 60118894
CID 60118894
CID 66866983
CID 66866983

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate (CID 118348142) is 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?
The InChIKey is ZQKMYUXTWUCQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O7/c1-35(2,3)48-34(44)29(33(43)47-6)19-11-13-28(38-16-19)40-25-15-24(30-22(36)8-7-9-23(30)37)39-26-18-41(32(42)31(25)26)17-20-10-12-21(45-4)14-27(20)46-5/h7-16,29H,17-18H2,1-6H3,(H,38,39,40).
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate has a molecular weight of 660.67 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate is sourced from PubChem (CID 118348142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).