tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

C36H46FN5O7S — CID 58317734

IUPACtert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OCC(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C36H46FN5O7S/c1-20(2)19-48-35(45)41-34-38-16-27(50-34)31-29-24(18-42(33(29)44)17-22-12-13-23(46-6)15-26(22)47-7)30(37)32(40-31)39-25-11-9-8-10-21(25)14-28(43)49-36(3,4)5/h12-13,15-16,20-21,25H,8-11,14,17-19H2,1-7H3,(H,39,40)(H,38,41,45)/t21-,25-/m1/s1
InChIKeyCVJDKZAURVDSIA-PXDATVDWSA-N
MW711.86 g/mol
LogP7.42
Rot. Bonds12

About tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317734) has the molecular formula C36H46FN5O7S and a molecular weight of 711.86 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
PubChem CID58317734
Molecular FormulaC36H46FN5O7S
Molecular Weight711.86 g/mol
Exact Mass711.31
IUPAC Nametert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OCC(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C36H46FN5O7S/c1-20(2)19-48-35(45)41-34-38-16-27(50-34)31-29-24(18-42(33(29)44)17-22-12-13-23(46-6)15-26(22)47-7)30(37)32(40-31)39-25-11-9-8-10-21(25)14-28(43)49-36(3,4)5/h12-13,15-16,20-21,25H,8-11,14,17-19H2,1-7H3,(H,39,40)(H,38,41,45)/t21-,25-/m1/s1
InChIKeyCVJDKZAURVDSIA-PXDATVDWSA-N
XLogP7.42
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(1S,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317525
tert-butyl 2-[(1R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317534
tert-butyl 2-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate
CID 58317570
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317670
tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317694
tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67237999
[(3R,4R)-2-tert-butyl-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238000
tert-butyl-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid
CID 67238477
[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238771
butyl N-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 68332891
tert-Butyl (5-(6-(((1R,2S)-2-((tert-butoxycarbonyl)amino)cyclohexyl)amino)-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-4-yl)-1,3-thiazol-2-yl)carbamate
CID 86654741
tert-Butyl (3R,4R)-4-(2-(2,4-dimethoxybenzyl)-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)tetrahydro-2H-pyran-3-ylcarbamate
CID 86654747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317734) is tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OCC(C)C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is CVJDKZAURVDSIA-PXDATVDWSA-N. The full InChI is InChI=1S/C36H46FN5O7S/c1-20(2)19-48-35(45)41-34-38-16-27(50-34)31-29-24(18-42(33(29)44)17-22-12-13-23(46-6)15-26(22)47-7)30(37)32(40-31)39-25-11-9-8-10-21(25)14-28(43)49-36(3,4)5/h12-13,15-16,20-21,25H,8-11,14,17-19H2,1-7H3,(H,39,40)(H,38,41,45)/t21-,25-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 711.86 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).