(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

C16H20N2O3 — CID 10913208

IUPAC(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@H]3CCCC[C@@H]23)cc1OC
InChIInChI=1S/C16H20N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h7-9,11-12H,3-6H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyQKTDYBBFKUXEOZ-NEPJUHHUSA-N
MW288.35 g/mol
LogP2.34
Rot. Bonds3

About (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 10913208) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID10913208
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@H]3CCCC[C@@H]23)cc1OC
InChIInChI=1S/C16H20N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h7-9,11-12H,3-6H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyQKTDYBBFKUXEOZ-NEPJUHHUSA-N
XLogP2.34
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11044358
4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11011737
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196
4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 20569961
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 24841836
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57287044
2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11014562
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 86755606
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-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 70001882
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 (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 10913208) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)[C@H]3CCCC[C@@H]23)cc1OC.
What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is QKTDYBBFKUXEOZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h7-9,11-12H,3-6H2,1-2H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 288.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 10913208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).