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

C23H26N2O4 — CID 24841836

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cccc(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C23H26N2O4/c1-27-17-8-6-7-16(14-17)25-23(26)19-10-5-4-9-18(19)22(24-25)15-11-12-20(28-2)21(13-15)29-3/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3/t18-,19+/m0/s1
InChIKeyWHQRYZZAAWTLRQ-RBUKOAKNSA-N
MW394.47 g/mol
LogP4.27
Rot. Bonds5

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

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 24841836) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID24841836
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cccc(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C23H26N2O4/c1-27-17-8-6-7-16(14-17)25-23(26)19-10-5-4-9-18(19)22(24-25)15-11-12-20(28-2)21(13-15)29-3/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3/t18-,19+/m0/s1
InChIKeyWHQRYZZAAWTLRQ-RBUKOAKNSA-N
XLogP4.27
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196
(4aS,8aR)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 57290076
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57287044
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 18690918
(4R,5S)-6-(3,4-dimethoxyphenyl)-4,5-dimethyl-2-phenyl-4,5-dihydropyridazin-3-one
CID 11046024
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 10913208
(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70004066
(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-(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 24841836) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1cccc(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)c1.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is WHQRYZZAAWTLRQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-17-8-6-7-16(14-17)25-23(26)19-10-5-4-9-18(19)22(24-25)15-11-12-20(28-2)21(13-15)29-3/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 394.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 24841836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).