tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C29H37N5O7 — CID 176804065

IUPACtert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC=Cc1ccc(Cn2cc3c(n2)CN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)c2c1OC(C)(C)OC2=O
InChIInChI=1S/C29H37N5O7/c1-10-17-11-12-18(21-22(17)38-29(8,9)39-23(21)35)14-34-15-19-13-33(16-20(19)32-34)24(30-25(36)40-27(2,3)4)31-26(37)41-28(5,6)7/h10-12,15H,1,13-14,16H2,2-9H3,(H,30,31,36,37)
InChIKeyOIUZNDJKTQCOCN-UHFFFAOYSA-N
MW567.64 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 176804065) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID176804065
Molecular FormulaC29H37N5O7
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Nametert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC=Cc1ccc(Cn2cc3c(n2)CN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)c2c1OC(C)(C)OC2=O
InChIInChI=1S/C29H37N5O7/c1-10-17-11-12-18(21-22(17)38-29(8,9)39-23(21)35)14-34-15-19-13-33(16-20(19)32-34)24(30-25(36)40-27(2,3)4)31-26(37)41-28(5,6)7/h10-12,15H,1,13-14,16H2,2-9H3,(H,30,31,36,37)
InChIKeyOIUZNDJKTQCOCN-UHFFFAOYSA-N
XLogP4.99
TPSA133.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 176804065) is tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is C=Cc1ccc(Cn2cc3c(n2)CN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)c2c1OC(C)(C)OC2=O.
What is the InChIKey of tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is OIUZNDJKTQCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-10-17-11-12-18(21-22(17)38-29(8,9)39-23(21)35)14-34-15-19-13-33(16-20(19)32-34)24(30-25(36)40-27(2,3)4)31-26(37)41-28(5,6)7/h10-12,15H,1,13-14,16H2,2-9H3,(H,30,31,36,37).
What are the key properties of tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 567.64 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[2-[(8-ethenyl-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 176804065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).