tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate

C26H30N4O3 — CID 59051163

IUPACtert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)21-8-5-14-29(21)16-17-9-11-18(12-10-17)23-28-20-7-4-6-19-22(20)30(23)15-13-27-24(19)31/h4,6-7,9-12,21H,5,8,13-16H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyBAIPNCDITZXAFC-OAQYLSRUSA-N
MW446.55 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 59051163) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID59051163
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nametert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)21-8-5-14-29(21)16-17-9-11-18(12-10-17)23-28-20-7-4-6-19-22(20)30(23)15-13-27-24(19)31/h4,6-7,9-12,21H,5,8,13-16H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyBAIPNCDITZXAFC-OAQYLSRUSA-N
XLogP3.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 59051163) is tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is BAIPNCDITZXAFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)21-8-5-14-29(21)16-17-9-11-18(12-10-17)23-28-20-7-4-6-19-22(20)30(23)15-13-27-24(19)31/h4,6-7,9-12,21H,5,8,13-16H2,1-3H3,(H,27,31)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59051163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).