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

C23H31ClN4O3 — CID 86755622

IUPAC(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCn3ccnc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26;/h9-11,14-16,18-19H,3-8,12-13H2,1-2H3;1H/t18-,19+;/m1./s1
InChIKeySHHFLTHUUXLSHX-VOMIJIAVSA-N
MW446.98 g/mol
LogP4.16
Rot. Bonds8

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

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (PubChem CID 86755622) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
PubChem CID86755622
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
SMILESCOc1ccc(C2=NN(CCCCn3ccnc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26;/h9-11,14-16,18-19H,3-8,12-13H2,1-2H3;1H/t18-,19+;/m1./s1
InChIKeySHHFLTHUUXLSHX-VOMIJIAVSA-N
XLogP4.16
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride (CID 86755622) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride.
What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is COc1ccc(C2=NN(CCCCn3ccnc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.Cl.
What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
The InChIKey is SHHFLTHUUXLSHX-VOMIJIAVSA-N. The full InChI is InChI=1S/C23H30N4O3.ClH/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26;/h9-11,14-16,18-19H,3-8,12-13H2,1-2H3;1H/t18-,19+;/m1./s1.
What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride?
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.16, 8 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-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride is sourced from PubChem (CID 86755622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).