methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate

C22H25N5O4 — CID 121249635

IUPACmethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCc3c(cnc4cc(NC(=O)OC(C)(C)C)nn34)C2)c1
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-18-11-19-23-12-15-13-26(9-8-17(15)27(19)25-18)16-7-5-6-14(10-16)20(28)30-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29)
InChIKeyOYJDQJYFTYJHFX-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate

methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate (PubChem CID 121249635) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate
PubChem CID121249635
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namemethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCc3c(cnc4cc(NC(=O)OC(C)(C)C)nn34)C2)c1
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-18-11-19-23-12-15-13-26(9-8-17(15)27(19)25-18)16-7-5-6-14(10-16)20(28)30-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29)
InChIKeyOYJDQJYFTYJHFX-UHFFFAOYSA-N
XLogP3.43
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate?
The IUPAC name of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate (CID 121249635) is methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate?
The canonical SMILES for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate is COC(=O)c1cccc(N2CCc3c(cnc4cc(NC(=O)OC(C)(C)C)nn34)C2)c1.
What is the InChIKey of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate?
The InChIKey is OYJDQJYFTYJHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-18-11-19-23-12-15-13-26(9-8-17(15)27(19)25-18)16-7-5-6-14(10-16)20(28)30-4/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29).
What are the key properties of methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate?
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate is sourced from PubChem (CID 121249635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).