N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C22H25ClN4O3 — CID 4832721

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C22H25ClN4O3/c1-25-6-8-26(9-7-25)17-5-4-15(23)11-16(17)24-18(28)12-27-21(29)19-13-2-3-14(10-13)20(19)22(27)30/h2-5,11,13-14,19-20H,6-10,12H2,1H3,(H,24,28)
InChIKeyYVOLFVHXYJRKKU-UHFFFAOYSA-N
MW428.92 g/mol
LogP1.84
Rot. Bonds4

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 4832721) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID4832721
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C22H25ClN4O3/c1-25-6-8-26(9-7-25)17-5-4-15(23)11-16(17)24-18(28)12-27-21(29)19-13-2-3-14(10-13)20(19)22(27)30/h2-5,11,13-14,19-20H,6-10,12H2,1H3,(H,24,28)
InChIKeyYVOLFVHXYJRKKU-UHFFFAOYSA-N
XLogP1.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23306599
N-(2,5-dichlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98053253
N-(2,5-dichlorophenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98164986
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715131
N-(2,3-dichlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98583432
N-(2,5-dichlorophenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124717574
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)propanamide
CID 18196017
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534808
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2670259

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 4832721) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is YVOLFVHXYJRKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-25-6-8-26(9-7-25)17-5-4-15(23)11-16(17)24-18(28)12-27-21(29)19-13-2-3-14(10-13)20(19)22(27)30/h2-5,11,13-14,19-20H,6-10,12H2,1H3,(H,24,28).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 428.92 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 4832721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).