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

C28H28N4O6 — CID 5073292

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O6/c1-36-20-11-9-19(10-12-20)32-28(35)22-7-5-4-6-21(22)26(31-32)27(34)30-17-25(33)29-15-14-18-8-13-23(37-2)24(16-18)38-3/h4-13,16H,14-15,17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGPCUOZDFNDEVMN-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.50
Rot. Bonds10

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

N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 5073292) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID5073292
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O6/c1-36-20-11-9-19(10-12-20)32-28(35)22-7-5-4-6-21(22)26(31-32)27(34)30-17-25(33)29-15-14-18-8-13-23(37-2)24(16-18)38-3/h4-13,16H,14-15,17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGPCUOZDFNDEVMN-UHFFFAOYSA-N
XLogP2.50
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 5073292) is N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is GPCUOZDFNDEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-36-20-11-9-19(10-12-20)32-28(35)22-7-5-4-6-21(22)26(31-32)27(34)30-17-25(33)29-15-14-18-8-13-23(37-2)24(16-18)38-3/h4-13,16H,14-15,17H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 5073292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).