3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C23H24ClN5O4 — CID 22334112

IUPAC3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-27-9-11-28(12-10-27)20(30)14-25-22(31)21-16-5-3-4-6-17(16)23(32)29(26-21)15-7-8-19(33-2)18(24)13-15/h3-8,13H,9-12,14H2,1-2H3,(H,25,31)
InChIKeyYNQKQFRKADYUAL-UHFFFAOYSA-N
MW469.93 g/mol
LogP1.55
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334112) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334112
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-27-9-11-28(12-10-27)20(30)14-25-22(31)21-16-5-3-4-6-17(16)23(32)29(26-21)15-7-8-19(33-2)18(24)13-15/h3-8,13H,9-12,14H2,1-2H3,(H,25,31)
InChIKeyYNQKQFRKADYUAL-UHFFFAOYSA-N
XLogP1.55
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
3-(3,4-dimethoxyphenyl)-4-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 22334121
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
CID 11957249
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
CID 22334171
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazine-1-carbonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20858120
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20858127
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334112) is 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is YNQKQFRKADYUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-27-9-11-28(12-10-27)20(30)14-25-22(31)21-16-5-3-4-6-17(16)23(32)29(26-21)15-7-8-19(33-2)18(24)13-15/h3-8,13H,9-12,14H2,1-2H3,(H,25,31).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).