(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

C25H33ClN4O3 — CID 86755627

IUPAC(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCCCn3ccnc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.Cl
InChIInChI=1S/C25H32N4O3.ClH/c1-31-22-12-11-19(17-23(22)32-2)24-20-9-5-6-10-21(20)25(30)29(27-24)15-8-4-3-7-14-28-16-13-26-18-28;/h5-6,11-13,16-18,20-21H,3-4,7-10,14-15H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyVJMHURRAKIKQGN-BHDTVMLSSA-N
MW473.02 g/mol
LogP4.71
Rot. Bonds10

About (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (PubChem CID 86755627) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
PubChem CID86755627
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCCCn3ccnc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.Cl
InChIInChI=1S/C25H32N4O3.ClH/c1-31-22-12-11-19(17-23(22)32-2)24-20-9-5-6-10-21(20)25(30)29(27-24)15-8-4-3-7-14-28-16-13-26-18-28;/h5-6,11-13,16-18,20-21H,3-4,7-10,14-15H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyVJMHURRAKIKQGN-BHDTVMLSSA-N
XLogP4.71
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 86755622
2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11014562
4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916492
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916488
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
CID 54057514
4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11577691
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 70001882
2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68923703
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 86755606
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68918563
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)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride (CID 86755627) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(CCCCCCn3ccnc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.Cl.
What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
The InChIKey is VJMHURRAKIKQGN-BHDTVMLSSA-N. The full InChI is InChI=1S/C25H32N4O3.ClH/c1-31-22-12-11-19(17-23(22)32-2)24-20-9-5-6-10-21(20)25(30)29(27-24)15-8-4-3-7-14-28-16-13-26-18-28;/h5-6,11-13,16-18,20-21H,3-4,7-10,14-15H2,1-2H3;1H/t20-,21+;/m1./s1.
What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride?
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride has a molecular weight of 473.02 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 86755627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).