2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C29H27N5O2 — CID 20779901

IUPAC2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3)nc3cccc1c32
InChIInChI=1S/C29H27N5O2/c35-28-24-10-5-11-25-26(24)33(13-12-30-28)27(31-25)20-8-4-9-21(14-20)29(36)34-18-22-15-23(34)17-32(22)16-19-6-2-1-3-7-19/h1-11,14,22-23H,12-13,15-18H2,(H,30,35)
InChIKeyVYNYURMAIZATCP-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.55
Rot. Bonds4

About 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779901) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779901
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3)nc3cccc1c32
InChIInChI=1S/C29H27N5O2/c35-28-24-10-5-11-25-26(24)33(13-12-30-28)27(31-25)20-8-4-9-21(14-20)29(36)34-18-22-15-23(34)17-32(22)16-19-6-2-1-3-7-19/h1-11,14,22-23H,12-13,15-18H2,(H,30,35)
InChIKeyVYNYURMAIZATCP-UHFFFAOYSA-N
XLogP3.55
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779901) is 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3cccc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3)nc3cccc1c32.
What is the InChIKey of 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is VYNYURMAIZATCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c35-28-24-10-5-11-25-26(24)33(13-12-30-28)27(31-25)20-8-4-9-21(14-20)29(36)34-18-22-15-23(34)17-32(22)16-19-6-2-1-3-7-19/h1-11,14,22-23H,12-13,15-18H2,(H,30,35).
What are the key properties of 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 477.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).