tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

C32H35N5O4 — CID 164782942

About tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (PubChem CID 164782942) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
• PubChem CID: 164782942
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
• SMILES: CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C2CC2)C3)cc1
• InChI: InChI=1S/C32H35N5O4/c1-32(2,3)41-31(40)35-19-27-25(17-26(35)21-10-11-21)30(39)36(24-14-12-22(13-15-24)28(38)33-4)29-23(18-34-37(27)29)16-20-8-6-5-7-9-20/h5-9,12-15,18,21,26H,10-11,16-17,19H2,1-4H3,(H,33,38)
• InChIKey: GFISCPWFQZLGIV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?

The IUPAC name of tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (CID 164782942) is tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.

What is the SMILES notation for tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?

The canonical SMILES for tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)OC(C)(C)C)C(C2CC2)C3)cc1.

What is the InChIKey of tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?

The InChIKey is GFISCPWFQZLGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-32(2,3)41-31(40)35-19-27-25(17-26(35)21-10-11-21)30(39)36(24-14-12-22(13-15-24)28(38)33-4)29-23(18-34-37(27)29)16-20-8-6-5-7-9-20/h5-9,12-15,18,21,26H,10-11,16-17,19H2,1-4H3,(H,33,38).

What are the key properties of tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?

tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-benzyl-11-cyclopropyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is sourced from PubChem (CID 164782942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).