N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide

C23H28N4O4 — CID 91891609

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2ccn3nc4c(c3c2=O)CCCCC4)cc1OC
InChIInChI=1S/C23H28N4O4/c1-30-19-9-8-16(14-20(19)31-2)10-11-24-21(28)15-26-12-13-27-22(23(26)29)17-6-4-3-5-7-18(17)25-27/h8-9,12-14H,3-7,10-11,15H2,1-2H3,(H,24,28)
InChIKeyUFURLXZOJCZPTN-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide (PubChem CID 91891609) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide
PubChem CID91891609
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2ccn3nc4c(c3c2=O)CCCCC4)cc1OC
InChIInChI=1S/C23H28N4O4/c1-30-19-9-8-16(14-20(19)31-2)10-11-24-21(28)15-26-12-13-27-22(23(26)29)17-6-4-3-5-7-18(17)25-27/h8-9,12-14H,3-7,10-11,15H2,1-2H3,(H,24,28)
InChIKeyUFURLXZOJCZPTN-UHFFFAOYSA-N
XLogP2.14
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-one
CID 163358302
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CID 146078891
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3237686
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16798495
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid
CID 2855007
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2587547
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1178164

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide (CID 91891609) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide is COc1ccc(CCNC(=O)Cn2ccn3nc4c(c3c2=O)CCCCC4)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide?
The InChIKey is UFURLXZOJCZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-30-19-9-8-16(14-20(19)31-2)10-11-24-21(28)15-26-12-13-27-22(23(26)29)17-6-4-3-5-7-18(17)25-27/h8-9,12-14H,3-7,10-11,15H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide has a molecular weight of 424.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91891609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).