2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C22H28N2O3 — CID 18690917

IUPAC2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1cc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-27-20-14-15(12-13-19(20)26-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3
InChIKeyCJEDJJZYTUEOGR-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.17
Rot. Bonds5

About 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 18690917) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID18690917
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1cc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-27-20-14-15(12-13-19(20)26-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3
InChIKeyCJEDJJZYTUEOGR-UHFFFAOYSA-N
XLogP4.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 127041035
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
CID 10983306
(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 20575762
(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69489908
(4aR,8aS)-2-cyclopentyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70120964
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101133937
2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11071990
3-[5-[(4aR,8aS)-3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]prop-2-ynamide
CID 138753179
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 91547374
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
2-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10095588
4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11477107

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 18690917) is 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is CCOc1cc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)ccc1OC.
What is the InChIKey of 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is CJEDJJZYTUEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-27-20-14-15(12-13-19(20)26-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 368.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 18690917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).