(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

C25H38ClN3O3 — CID 70001882

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCN3CCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C25H37N3O3.ClH/c1-30-22-13-12-19(18-23(22)31-2)24-20-10-4-5-11-21(20)25(29)28(26-24)17-9-8-16-27-14-6-3-7-15-27;/h12-13,18,20-21H,3-11,14-17H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyWGQISCZTVWMDBS-JUDYQFGCSA-N
MW464.05 g/mol
LogP4.74
Rot. Bonds8

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 70001882) has the molecular formula C25H38ClN3O3 and a molecular weight of 464.05 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID70001882
Molecular FormulaC25H38ClN3O3
Molecular Weight464.05 g/mol
Exact Mass463.26
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCN3CCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl
InChIInChI=1S/C25H37N3O3.ClH/c1-30-22-13-12-19(18-23(22)31-2)24-20-10-4-5-11-21(20)25(29)28(26-24)17-9-8-16-27-14-6-3-7-15-27;/h12-13,18,20-21H,3-11,14-17H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyWGQISCZTVWMDBS-JUDYQFGCSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.05
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride with MolForge

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Related Compounds

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
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 86755622
sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
CID 23672439
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57287044
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 86759808
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 70001882) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(CCCCN3CCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.Cl.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is WGQISCZTVWMDBS-JUDYQFGCSA-N. The full InChI is InChI=1S/C25H37N3O3.ClH/c1-30-22-13-12-19(18-23(22)31-2)24-20-10-4-5-11-21(20)25(29)28(26-24)17-9-8-16-27-14-6-3-7-15-27;/h12-13,18,20-21H,3-11,14-17H2,1-2H3;1H/t20-,21+;/m0./s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 464.05 g/mol, XLogP of 4.74, 8 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-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 70001882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).