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]benzoic acid

C21H23N5O4 — CID 121262813

IUPAC3-[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]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc2ncc3c(n2n1)CCN(c1cccc(C(=O)O)c1)C3
InChIInChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)23-17-10-18-22-11-14-12-25(8-7-16(14)26(18)24-17)15-6-4-5-13(9-15)19(27)28/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,29)
InChIKeyZQACHXDVLROEIE-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.34
Rot. Bonds3

About 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]benzoic acid

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]benzoic acid (PubChem CID 121262813) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID121262813
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-[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]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc2ncc3c(n2n1)CCN(c1cccc(C(=O)O)c1)C3
InChIInChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)23-17-10-18-22-11-14-12-25(8-7-16(14)26(18)24-17)15-6-4-5-13(9-15)19(27)28/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,29)
InChIKeyZQACHXDVLROEIE-UHFFFAOYSA-N
XLogP3.34
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 121262813) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is CC(C)(C)OC(=O)Nc1cc2ncc3c(n2n1)CCN(c1cccc(C(=O)O)c1)C3.
What is the InChIKey of 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]benzoic acid?
The InChIKey is ZQACHXDVLROEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)23-17-10-18-22-11-14-12-25(8-7-16(14)26(18)24-17)15-6-4-5-13(9-15)19(27)28/h4-6,9-11H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,29).
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 409.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 121262813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).