N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

C27H26N4O7 — CID 22333997

IUPACN-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H26N4O7/c1-35-17-10-11-20(22(14-17)37-3)31-27(34)19-8-6-5-7-18(19)25(30-31)26(33)28-15-24(32)29-16-9-12-21(36-2)23(13-16)38-4/h5-14H,15H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyDWPCEBADLBGKAE-UHFFFAOYSA-N
MW518.53 g/mol
LogP2.79
Rot. Bonds9

About N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 22333997) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID22333997
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC NameN-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H26N4O7/c1-35-17-10-11-20(22(14-17)37-3)31-27(34)19-8-6-5-7-18(19)25(30-31)26(33)28-15-24(32)29-16-9-12-21(36-2)23(13-16)38-4/h5-14H,15H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyDWPCEBADLBGKAE-UHFFFAOYSA-N
XLogP2.79
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3612931
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22334057
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 92503999
3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
3-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4-oxophthalazine-1-carboxamide
CID 3450101
3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334006
N-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503219
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4100015
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 22333997) is N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is DWPCEBADLBGKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-35-17-10-11-20(22(14-17)37-3)31-27(34)19-8-6-5-7-18(19)25(30-31)26(33)28-15-24(32)29-16-9-12-21(36-2)23(13-16)38-4/h5-14H,15H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22333997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).