2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide

C26H25N5O3 — CID 2813828

IUPAC2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide
SMILESCCCCN1Cc2c(n(CC(=O)Nc3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O
InChIInChI=1S/C26H25N5O3/c1-2-3-14-29-16-20-24(26(29)34)30(17-22(32)27-19-12-8-5-9-13-19)23-15-21(28-31(23)25(20)33)18-10-6-4-7-11-18/h4-13,15H,2-3,14,16-17H2,1H3,(H,27,32)
InChIKeySYATYUSHAMZWRL-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.56
Rot. Bonds7

About 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide

2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide (PubChem CID 2813828) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide
PubChem CID2813828
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide
SMILESCCCCN1Cc2c(n(CC(=O)Nc3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O
InChIInChI=1S/C26H25N5O3/c1-2-3-14-29-16-20-24(26(29)34)30(17-22(32)27-19-12-8-5-9-13-19)23-15-21(28-31(23)25(20)33)18-10-6-4-7-11-18/h4-13,15H,2-3,14,16-17H2,1H3,(H,27,32)
InChIKeySYATYUSHAMZWRL-UHFFFAOYSA-N
XLogP3.56
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide with MolForge

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Related Compounds

2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
CID 136590448
11-(4-chlorophenyl)-5-hexyl-8-phenacyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
CID 19078720
N-ethyl-2-[5-(2-morpholin-4-ylethyl)-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
CID 42816503
5-cyclohexyl-8-[(2E)-2-hydroxyimino-2-phenylethyl]-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
CID 19887857
5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
CID 86746003
N-(4-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
2-(9-methyl-8-oxo-2-phenylpurin-7-yl)-N-phenylacetamide
CID 15462531
N-cycloheptyl-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680722
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 24609349
2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
CID 142565025
N-[2-[2-(4-acetylanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]-2-methylpropanamide
CID 50813236

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide?
The IUPAC name of 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide (CID 2813828) is 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide?
The canonical SMILES for 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide is CCCCN1Cc2c(n(CC(=O)Nc3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O.
What is the InChIKey of 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide?
The InChIKey is SYATYUSHAMZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-3-14-29-16-20-24(26(29)34)30(17-22(32)27-19-12-8-5-9-13-19)23-15-21(28-31(23)25(20)33)18-10-6-4-7-11-18/h4-13,15H,2-3,14,16-17H2,1H3,(H,27,32).
What are the key properties of 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide?
2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide has a molecular weight of 455.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide is sourced from PubChem (CID 2813828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).