N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

C24H26N4O4 — CID 22553573

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1
InChIInChI=1S/C24H26N4O4/c1-31-18-10-9-17(21(16-18)32-2)11-13-25-22(29)8-5-15-28-23-19(6-3-12-26-23)27-14-4-7-20(27)24(28)30/h3-4,6-7,9-10,12,14,16H,5,8,11,13,15H2,1-2H3,(H,25,29)
InChIKeyBRNXONJGLUEJOP-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.81
Rot. Bonds9

About N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 22553573) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID22553573
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1
InChIInChI=1S/C24H26N4O4/c1-31-18-10-9-17(21(16-18)32-2)11-13-25-22(29)8-5-15-28-23-19(6-3-12-26-23)27-14-4-7-20(27)24(28)30/h3-4,6-7,9-10,12,14,16H,5,8,11,13,15H2,1-2H3,(H,25,29)
InChIKeyBRNXONJGLUEJOP-UHFFFAOYSA-N
XLogP2.81
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 22553573) is N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is BRNXONJGLUEJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-31-18-10-9-17(21(16-18)32-2)11-13-25-22(29)8-5-15-28-23-19(6-3-12-26-23)27-14-4-7-20(27)24(28)30/h3-4,6-7,9-10,12,14,16H,5,8,11,13,15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 434.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 22553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).