tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C37H47N5O4S — CID 177172835

IUPACtert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC=C=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2sc(C)cc2n1
InChIInChI=1S/C37H47N5O4S/c1-9-10-25-18-28(39-13-15-40(16-14-39)34(43)45-36(3,4)5)11-12-29(25)30-19-32(33-31(38-30)17-24(2)47-33)41-20-26-22-42(23-27(26)21-41)35(44)46-37(6,7)8/h10-12,17-19,26-27H,1,13-16,20-23H2,2-8H3
InChIKeyOELZNIAESHWQQA-UHFFFAOYSA-N
MW657.88 g/mol
LogP7.43
Rot. Bonds4

About tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 177172835) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID177172835
Molecular FormulaC37H47N5O4S
Molecular Weight657.88 g/mol
Exact Mass657.33
IUPAC Nametert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC=C=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2sc(C)cc2n1
InChIInChI=1S/C37H47N5O4S/c1-9-10-25-18-28(39-13-15-40(16-14-39)34(43)45-36(3,4)5)11-12-29(25)30-19-32(33-31(38-30)17-24(2)47-33)41-20-26-22-42(23-27(26)21-41)35(44)46-37(6,7)8/h10-12,17-19,26-27H,1,13-16,20-23H2,2-8H3
InChIKeyOELZNIAESHWQQA-UHFFFAOYSA-N
XLogP7.43
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173050
tert-butyl 4-[4-[7-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172832
tert-butyl 4-[4-[2-methyl-7-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177172753
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155777516
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 177172835) is tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is C=C=Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2sc(C)cc2n1.
What is the InChIKey of tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is OELZNIAESHWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-9-10-25-18-28(39-13-15-40(16-14-39)34(43)45-36(3,4)5)11-12-29(25)30-19-32(33-31(38-30)17-24(2)47-33)41-20-26-22-42(23-27(26)21-41)35(44)46-37(6,7)8/h10-12,17-19,26-27H,1,13-16,20-23H2,2-8H3.
What are the key properties of tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 657.88 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propa-1,2-dienylphenyl]thieno[3,2-b]pyridin-7-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 177172835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).