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

C23H27N5O3 — CID 136590448

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-propan-2-ylacetamide
SMILESCCCCN1Cc2c(n(CC(=O)NC(C)C)c3cc(-c4ccccc4)nn3c2=O)C1=O
InChIInChI=1S/C23H27N5O3/c1-4-5-11-26-13-17-21(23(26)31)27(14-19(29)24-15(2)3)20-12-18(25-28(20)22(17)30)16-9-7-6-8-10-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,29)
InChIKeyJSSFSGCDTSJSOZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.44
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-propan-2-ylacetamide

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 (PubChem CID 136590448) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID136590448
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
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-propan-2-ylacetamide
SMILESCCCCN1Cc2c(n(CC(=O)NC(C)C)c3cc(-c4ccccc4)nn3c2=O)C1=O
InChIInChI=1S/C23H27N5O3/c1-4-5-11-26-13-17-21(23(26)31)27(14-19(29)24-15(2)3)20-12-18(25-28(20)22(17)30)16-9-7-6-8-10-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,29)
InChIKeyJSSFSGCDTSJSOZ-UHFFFAOYSA-N
XLogP2.44
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.44
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-propan-2-ylacetamide 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-phenylacetamide
CID 2813828
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
2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide
CID 46138134
2-(6-oxo-3-phenylpyridazin-1-yl)-N-propan-2-ylacetamide
CID 5057313
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
2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
CID 50753879
N-cycloheptyl-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680722
2-[11-tert-butyl-5-(2-methylpropyl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methoxyethyl)acetamide
CID 42816462
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
2-(2-phenylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17032674

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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 136590448) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CCCCN1Cc2c(n(CC(=O)NC(C)C)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-propan-2-ylacetamide?
The InChIKey is JSSFSGCDTSJSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-5-11-26-13-17-21(23(26)31)27(14-19(29)24-15(2)3)20-12-18(25-28(20)22(17)30)16-9-7-6-8-10-16/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,24,29).
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-propan-2-ylacetamide?
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 has a molecular weight of 421.50 g/mol, XLogP of 2.44, 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-propan-2-ylacetamide is sourced from PubChem (CID 136590448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).