N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

C22H26N4O3 — CID 91908697

IUPACN-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C22H26N4O3/c1-14-12-18-21(22(28)25-11-5-4-6-19(25)24-18)26(14)13-20(27)23-15(2)16-7-9-17(29-3)10-8-16/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,23,27)
InChIKeyOMMYRJOEWFADNJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.73
Rot. Bonds5

About N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908697) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908697
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C22H26N4O3/c1-14-12-18-21(22(28)25-11-5-4-6-19(25)24-18)26(14)13-20(27)23-15(2)16-7-9-17(29-3)10-8-16/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,23,27)
InChIKeyOMMYRJOEWFADNJ-UHFFFAOYSA-N
XLogP2.73
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide with MolForge

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Related Compounds

6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57397044
7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 937984
2-amino-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749912
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420
8-Fluoro-3-(4-methoxy-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1870623
3-(3-ethoxypropyl)-7-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 662745
7-Methoxy-3-(3-morpholin-4-yl-propyl)-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 932879
3-(2-Cyclohex-1-enyl-ethyl)-7-methoxy-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 936087
3-[2-(3-Methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633837
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634061

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908697) is N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is COc1ccc(C(C)NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is OMMYRJOEWFADNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-12-18-21(22(28)25-11-5-4-6-19(25)24-18)26(14)13-20(27)23-15(2)16-7-9-17(29-3)10-8-16/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,23,27).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).