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

C21H23ClN4O2 — CID 91908684

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCCc1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C21H23ClN4O2/c1-14-12-17-20(21(28)25-11-3-2-4-18(25)24-17)26(14)13-19(27)23-10-9-15-5-7-16(22)8-6-15/h5-8,12H,2-4,9-11,13H2,1H3,(H,23,27)
InChIKeyQIZGHWJPDLPTMC-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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 91908684) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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 CID91908684
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)NCCc1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C21H23ClN4O2/c1-14-12-17-20(21(28)25-11-3-2-4-18(25)24-17)26(14)13-19(27)23-10-9-15-5-7-16(22)8-6-15/h5-8,12H,2-4,9-11,13H2,1H3,(H,23,27)
InChIKeyQIZGHWJPDLPTMC-UHFFFAOYSA-N
XLogP2.86
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
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CID 665501
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-chlorobenzamide
CID 22180071
2-[3-(3-chlorophenyl)-7-(4-methylpiperazin-1-yl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467563
2-[3-(3-chlorophenyl)-7-[4-(dimethylamino)piperidin-1-yl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467564
2-[3-(3-chlorophenyl)-7-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 44467566
2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749915
N-(5-chloro-2-methylphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 8003955
2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-methyl-5H-pyrrolo[3,2-c]quinolin-4-one
CID 9551613
2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 52943757
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 52944940
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 52949741

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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 91908684) is N-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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 Cc1cc2nc3n(c(=O)c2n1CC(=O)NCCc1ccc(Cl)cc1)CCCC3.
What is the InChIKey of N-[2-(4-chlorophenyl)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 QIZGHWJPDLPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-12-17-20(21(28)25-11-3-2-4-18(25)24-17)26(14)13-19(27)23-10-9-15-5-7-16(22)8-6-15/h5-8,12H,2-4,9-11,13H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-chlorophenyl)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-[2-(4-chlorophenyl)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 398.89 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)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 91908684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).