(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid

C26H35N3O7 — CID 70003824

IUPAC(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid
SMILESCOc1ccc(C2=NN(C3CCN(C)CC3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N3O3.C4H4O4/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3;5-3(6)1-2-4(7)8/h8-9,14,16-18H,4-7,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1
InChIKeyHMBJHXRSEIXRFE-WPJKWKJRSA-N
MW501.58 g/mol
LogP2.86
Rot. Bonds6

About (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid (PubChem CID 70003824) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid
PubChem CID70003824
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid
SMILESCOc1ccc(C2=NN(C3CCN(C)CC3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N3O3.C4H4O4/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3;5-3(6)1-2-4(7)8/h8-9,14,16-18H,4-7,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1
InChIKeyHMBJHXRSEIXRFE-WPJKWKJRSA-N
XLogP2.86
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid?
The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid (CID 70003824) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid is COc1ccc(C2=NN(C3CCN(C)CC3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid?
The InChIKey is HMBJHXRSEIXRFE-WPJKWKJRSA-N. The full InChI is InChI=1S/C22H31N3O3.C4H4O4/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3;5-3(6)1-2-4(7)8/h8-9,14,16-18H,4-7,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1.
What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid?
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid has a molecular weight of 501.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 70003824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).