(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C20H28N2O3 — CID 57304196

IUPAC(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C20H28N2O3/c1-20(2,3)22-19(23)15-9-7-6-8-14(15)18(21-22)13-10-11-16(24-4)17(12-13)25-5/h10-12,14-15H,6-9H2,1-5H3/t14-,15+/m0/s1
InChIKeyNWSUWPQBMXRCDD-LSDHHAIUSA-N
MW344.46 g/mol
LogP3.86
Rot. Bonds3

About (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 57304196) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID57304196
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C20H28N2O3/c1-20(2,3)22-19(23)15-9-7-6-8-14(15)18(21-22)13-10-11-16(24-4)17(12-13)25-5/h10-12,14-15H,6-9H2,1-5H3/t14-,15+/m0/s1
InChIKeyNWSUWPQBMXRCDD-LSDHHAIUSA-N
XLogP3.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57287044
2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 18690918
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 24841836
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 86755606
2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11014562
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690910
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 70001882
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 10913208
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
CID 23672439

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 57304196) is (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C(C)(C)C)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is NWSUWPQBMXRCDD-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,3)22-19(23)15-9-7-6-8-14(15)18(21-22)13-10-11-16(24-4)17(12-13)25-5/h10-12,14-15H,6-9H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 344.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 57304196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).