(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H28N2O3 — CID 57290076

IUPAC(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3/t21-,22+/m0/s1
InChIKeyCMEUONJHZIAWNP-FCHUYYIVSA-N
MW416.52 g/mol
LogP5.35
Rot. Bonds5

About (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 57290076) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID57290076
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3/t21-,22+/m0/s1
InChIKeyCMEUONJHZIAWNP-FCHUYYIVSA-N
XLogP5.35
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.35
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

(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70004066
(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68921229
2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690894
4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 18436683
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 24841836
(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101497153
4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69489772
(4R,5S)-6-(3,4-dimethoxyphenyl)-4,5-dimethyl-2-phenyl-4,5-dihydropyridazin-3-one
CID 11046024
2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10895319
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101133937
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 57290076) is (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC1CCCC1.
What is the InChIKey of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is CMEUONJHZIAWNP-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3/t21-,22+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 416.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 57290076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).