N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide

C22H23N5O2 — CID 25269851

IUPACN-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H23N5O2/c1-3-20(28)23-18-14-15(8-9-19(18)27-12-10-26(2)11-13-27)21-16-6-4-5-7-17(16)22(29)25-24-21/h3-9,14H,1,10-13H2,2H3,(H,23,28)(H,25,29)
InChIKeyXRGHNZRCVBIMED-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.47
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide

N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide (PubChem CID 25269851) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
PubChem CID25269851
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H23N5O2/c1-3-20(28)23-18-14-15(8-9-19(18)27-12-10-26(2)11-13-27)21-16-6-4-5-7-17(16)22(29)25-24-21/h3-9,14H,1,10-13H2,2H3,(H,23,28)(H,25,29)
InChIKeyXRGHNZRCVBIMED-UHFFFAOYSA-N
XLogP2.47
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide
CID 25269147
N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 11633363
4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
CID 168638670
4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
CID 11668429
methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564249
4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
CID 25271210
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
CID 50942833
N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
CID 156697202
4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
CID 25271542
N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
CID 86302141
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide (CID 25269851) is N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XRGHNZRCVBIMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-3-20(28)23-18-14-15(8-9-19(18)27-12-10-26(2)11-13-27)21-16-6-4-5-7-17(16)22(29)25-24-21/h3-9,14H,1,10-13H2,2H3,(H,23,28)(H,25,29).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide?
N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 25269851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).