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

C23H24N4O4 — CID 45106538

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c(OC)c1
InChIInChI=1S/C23H24N4O4/c1-30-17-8-7-16(20(15-17)31-2)9-12-24-21(28)10-14-27-22-18(5-3-11-25-22)26-13-4-6-19(26)23(27)29/h3-8,11,13,15H,9-10,12,14H2,1-2H3,(H,24,28)
InChIKeyARQDALYURNPSIM-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.42
Rot. Bonds8

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

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (PubChem CID 45106538) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
PubChem CID45106538
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c(OC)c1
InChIInChI=1S/C23H24N4O4/c1-30-17-8-7-16(20(15-17)31-2)9-12-24-21(28)10-14-27-22-18(5-3-11-25-22)26-13-4-6-19(26)23(27)29/h3-8,11,13,15H,9-10,12,14H2,1-2H3,(H,24,28)
InChIKeyARQDALYURNPSIM-UHFFFAOYSA-N
XLogP2.42
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (CID 45106538) is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c(OC)c1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The InChIKey is ARQDALYURNPSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-30-17-8-7-16(20(15-17)31-2)9-12-24-21(28)10-14-27-22-18(5-3-11-25-22)26-13-4-6-19(26)23(27)29/h3-8,11,13,15H,9-10,12,14H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide has a molecular weight of 420.47 g/mol, XLogP of 2.42, 8 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]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is sourced from PubChem (CID 45106538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).