N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C24H25N3O3 — CID 4252973

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H25N3O3/c1-30-19-13-11-18(12-14-19)27-24(29)21-10-6-5-9-20(21)22(26-27)23(28)25-16-15-17-7-3-2-4-8-17/h5-7,9-14H,2-4,8,15-16H2,1H3,(H,25,28)
InChIKeyQQTRAGNCHSLLOH-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4252973) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4252973
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H25N3O3/c1-30-19-13-11-18(12-14-19)27-24(29)21-10-6-5-9-20(21)22(26-27)23(28)25-16-15-17-7-3-2-4-8-17/h5-7,9-14H,2-4,8,15-16H2,1H3,(H,25,28)
InChIKeyQQTRAGNCHSLLOH-UHFFFAOYSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4252973) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QQTRAGNCHSLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-19-13-11-18(12-14-19)27-24(29)21-10-6-5-9-20(21)22(26-27)23(28)25-16-15-17-7-3-2-4-8-17/h5-7,9-14H,2-4,8,15-16H2,1H3,(H,25,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4252973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).