benzyl (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

C29H28N4O3 — CID 59054591

IUPACbenzyl (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
SMILESO=C1NCCn2c(-c3ccc(CN4CCC[C@@H]4C(=O)OCc4ccccc4)cc3)nc3cccc1c32
InChIInChI=1S/C29H28N4O3/c34-28-23-8-4-9-24-26(23)33(17-15-30-28)27(31-24)22-13-11-20(12-14-22)18-32-16-5-10-25(32)29(35)36-19-21-6-2-1-3-7-21/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)/t25-/m1/s1
InChIKeyONZCVVFQAVJCRJ-RUZDIDTESA-N
MW480.57 g/mol
LogP4.15
Rot. Bonds6

About benzyl (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

benzyl (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 59054591) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (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 CID59054591
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Namebenzyl (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
SMILESO=C1NCCn2c(-c3ccc(CN4CCC[C@@H]4C(=O)OCc4ccccc4)cc3)nc3cccc1c32
InChIInChI=1S/C29H28N4O3/c34-28-23-8-4-9-24-26(23)33(17-15-30-28)27(31-24)22-13-11-20(12-14-22)18-32-16-5-10-25(32)29(35)36-19-21-6-2-1-3-7-21/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)/t25-/m1/s1
InChIKeyONZCVVFQAVJCRJ-RUZDIDTESA-N
XLogP4.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (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

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Frequently Asked Questions

What is the IUPAC name of benzyl (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 benzyl (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 59054591) is benzyl (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 benzyl (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 benzyl (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 O=C1NCCn2c(-c3ccc(CN4CCC[C@@H]4C(=O)OCc4ccccc4)cc3)nc3cccc1c32.
What is the InChIKey of benzyl (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 ONZCVVFQAVJCRJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28N4O3/c34-28-23-8-4-9-24-26(23)33(17-15-30-28)27(31-24)22-13-11-20(12-14-22)18-32-16-5-10-25(32)29(35)36-19-21-6-2-1-3-7-21/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)/t25-/m1/s1.
What are the key properties of benzyl (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?
benzyl (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 480.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 59054591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).