tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate

C36H41N5O6 — CID 140944661

IUPACtert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
SMILESCC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12
InChIInChI=1S/C36H41N5O6/c1-22(2)26-19-37-41-30(18-27(38-32(26)41)25-13-11-15-29-31(25)45-21-44-29)39(33(42)46-35(3,4)5)17-16-23-20-40(34(43)47-36(6,7)8)28-14-10-9-12-24(23)28/h9-15,18-20,22H,16-17,21H2,1-8H3
InChIKeyMYVOXTMPJLTXJM-UHFFFAOYSA-N
MW639.75 g/mol
LogP7.97
Rot. Bonds6

About tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate (PubChem CID 140944661) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
PubChem CID140944661
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC Nametert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate
SMILESCC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12
InChIInChI=1S/C36H41N5O6/c1-22(2)26-19-37-41-30(18-27(38-32(26)41)25-13-11-15-29-31(25)45-21-44-29)39(33(42)46-35(3,4)5)17-16-23-20-40(34(43)47-36(6,7)8)28-14-10-9-12-24(23)28/h9-15,18-20,22H,16-17,21H2,1-8H3
InChIKeyMYVOXTMPJLTXJM-UHFFFAOYSA-N
XLogP7.97
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate (CID 140944661) is tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate is CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12.
What is the InChIKey of tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
The InChIKey is MYVOXTMPJLTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-22(2)26-19-37-41-30(18-27(38-32(26)41)25-13-11-15-29-31(25)45-21-44-29)39(33(42)46-35(3,4)5)17-16-23-20-40(34(43)47-36(6,7)8)28-14-10-9-12-24(23)28/h9-15,18-20,22H,16-17,21H2,1-8H3.
What are the key properties of tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 140944661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).