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

C25H28N4O4 — CID 46274023

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-32-21-10-9-18(17-22(21)33-4-2)11-14-26-23(30)12-16-29-24-19(7-5-13-27-24)28-15-6-8-20(28)25(29)31/h5-10,13,15,17H,3-4,11-12,14,16H2,1-2H3,(H,26,30)
InChIKeyCCSHFQWXUUEBKM-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.20
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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 46274023) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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 CID46274023
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1OCC
InChIInChI=1S/C25H28N4O4/c1-3-32-21-10-9-18(17-22(21)33-4-2)11-14-26-23(30)12-16-29-24-19(7-5-13-27-24)28-15-6-8-20(28)25(29)31/h5-10,13,15,17H,3-4,11-12,14,16H2,1-2H3,(H,26,30)
InChIKeyCCSHFQWXUUEBKM-UHFFFAOYSA-N
XLogP3.20
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-diethoxyphenyl)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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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)acetamide
CID 22522546
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592921
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 22553602
N-(2-morpholin-4-ylethyl)-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274016
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 22553572
3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
2-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492161
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethyl-2-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 16675065
N-[2-(4-ethoxyphenyl)ethyl]-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272868
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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 46274023) is N-[2-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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 CCOc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)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 CCSHFQWXUUEBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-32-21-10-9-18(17-22(21)33-4-2)11-14-26-23(30)12-16-29-24-19(7-5-13-27-24)28-15-6-8-20(28)25(29)31/h5-10,13,15,17H,3-4,11-12,14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)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-(3,4-diethoxyphenyl)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 448.52 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)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 46274023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).