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

C27H30N4O5 — CID 22334057

IUPACN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H30N4O5/c1-35-19-12-13-22(23(16-19)36-2)31-27(34)21-11-7-6-10-20(21)25(30-31)26(33)29-17-24(32)28-15-14-18-8-4-3-5-9-18/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMXCXIFICVIHPFK-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.14
Rot. Bonds9

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

N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 22334057) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID22334057
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC NameN-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H30N4O5/c1-35-19-12-13-22(23(16-19)36-2)31-27(34)21-11-7-6-10-20(21)25(30-31)26(33)29-17-24(32)28-15-14-18-8-4-3-5-9-18/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMXCXIFICVIHPFK-UHFFFAOYSA-N
XLogP3.14
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
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)-N-(furan-2-ylmethyl)-4-oxophthalazine-1-carboxamide
CID 3450101
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4100015
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
3-butyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9118962
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 108993930
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 108993813
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 22334057) is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is MXCXIFICVIHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-35-19-12-13-22(23(16-19)36-2)31-27(34)21-11-7-6-10-20(21)25(30-31)26(33)29-17-24(32)28-15-14-18-8-4-3-5-9-18/h6-8,10-13,16H,3-5,9,14-15,17H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).