4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C24H28N2O4 — CID 11015053

IUPAC4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)c1
InChIInChI=1S/C24H28N2O4/c1-28-18-8-6-7-16(13-18)15-26-24(27)20-10-5-4-9-19(20)23(25-26)17-11-12-21(29-2)22(14-17)30-3/h6-8,11-14,19-20H,4-5,9-10,15H2,1-3H3
InChIKeyRLKUDKVBRRKFID-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.27
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11015053) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11015053
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)c1
InChIInChI=1S/C24H28N2O4/c1-28-18-8-6-7-16(13-18)15-26-24(27)20-10-5-4-9-19(20)23(25-26)17-11-12-21(29-2)22(14-17)30-3/h6-8,11-14,19-20H,4-5,9-10,15H2,1-3H3
InChIKeyRLKUDKVBRRKFID-UHFFFAOYSA-N
XLogP4.27
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Bromo-pentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337167
Phthalazinone, 22
CID 44143472
2-Cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10068486
2-(2-Adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10938708
2-Cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11058378
2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
2-Cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11122701
2-Cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11824398
cis-(-)-4-(3,4-Dimethoxyphenyl)-2-[4-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000774
cis-2-[4-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-benzyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000777
cis-4-(3,4-Dimethoxyphenyl)-2-{4-[(4-oxopiperidin-1-yl)-methyl]benzyl}-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000858
cis-4-(3,4-Dimethoxyphenyl)-2-[2-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000950

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11015053) is 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is RLKUDKVBRRKFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-28-18-8-6-7-16(13-18)15-26-24(27)20-10-5-4-9-19(20)23(25-26)17-11-12-21(29-2)22(14-17)30-3/h6-8,11-14,19-20H,4-5,9-10,15H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 408.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11015053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).