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

C36H40FN3O6 — CID 58317558

IUPACtert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C36H40FN3O6/c1-36(2,3)46-30(41)16-21-10-6-8-12-27(21)38-34-32(37)25-19-40(18-22-14-15-23(43-4)17-29(22)44-5)35(42)31(25)33(39-34)26-20-45-28-13-9-7-11-24(26)28/h7,9,11,13-15,17,20-21,27H,6,8,10,12,16,18-19H2,1-5H3,(H,38,39)/t21-,27-/m1/s1
InChIKeyNYWYVIAJTOYKSM-JIPXPUAJSA-N
MW629.73 g/mol
LogP7.51
Rot. Bonds9

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

tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317558) has the molecular formula C36H40FN3O6 and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
PubChem CID58317558
Molecular FormulaC36H40FN3O6
Molecular Weight629.73 g/mol
Exact Mass629.29
IUPAC Nametert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C36H40FN3O6/c1-36(2,3)46-30(41)16-21-10-6-8-12-27(21)38-34-32(37)25-19-40(18-22-14-15-23(43-4)17-29(22)44-5)35(42)31(25)33(39-34)26-20-45-28-13-9-7-11-24(26)28/h7,9,11,13-15,17,20-21,27H,6,8,10,12,16,18-19H2,1-5H3,(H,38,39)/t21-,27-/m1/s1
InChIKeyNYWYVIAJTOYKSM-JIPXPUAJSA-N
XLogP7.51
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-((1R,2S)-2-Aminocyclohexylamino)-4-(benzofuran-3-yl)-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250214
US20230295171, Example 73
CID 53250522
US20230295171, Example 94
CID 58317539
tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317511
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-[(1S,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317548
(R)-2-(2-(2,4-Dimethoxybenzyl)-7-fluoro-4-(furan-2-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanamide
CID 58317552
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-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317658
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317558) is tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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(-c4coc5ccccc45)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is NYWYVIAJTOYKSM-JIPXPUAJSA-N. The full InChI is InChI=1S/C36H40FN3O6/c1-36(2,3)46-30(41)16-21-10-6-8-12-27(21)38-34-32(37)25-19-40(18-22-14-15-23(43-4)17-29(22)44-5)35(42)31(25)33(39-34)26-20-45-28-13-9-7-11-24(26)28/h7,9,11,13-15,17,20-21,27H,6,8,10,12,16,18-19H2,1-5H3,(H,38,39)/t21-,27-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 629.73 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).