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

C25H21ClN4O5 — CID 3612931

IUPACN-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O5/c1-34-17-10-8-16(9-11-17)30-25(33)19-6-4-3-5-18(19)23(29-30)24(32)27-14-22(31)28-15-7-12-21(35-2)20(26)13-15/h3-13H,14H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyXKQMIJBHNCLWHW-UHFFFAOYSA-N
MW492.92 g/mol
LogP3.42
Rot. Bonds7

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

N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3612931) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3612931
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC NameN-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21ClN4O5/c1-34-17-10-8-16(9-11-17)30-25(33)19-6-4-3-5-18(19)23(29-30)24(32)27-14-22(31)28-15-7-12-21(35-2)20(26)13-15/h3-13H,14H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyXKQMIJBHNCLWHW-UHFFFAOYSA-N
XLogP3.42
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]phthalazine-1-carboxamide
CID 11957249
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
methyl 2-[[2-[[3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetyl]amino]acetate
CID 22334171
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2713554

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3612931) is N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is XKQMIJBHNCLWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-34-17-10-8-16(9-11-17)30-25(33)19-6-4-3-5-18(19)23(29-30)24(32)27-14-22(31)28-15-7-12-21(35-2)20(26)13-15/h3-13H,14H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 492.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3612931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).