2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione

C26H30N2O6 — CID 175519056

IUPAC2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione
SMILESCOc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)C(C)(C)CC(C)(C)C3=O)c2=O)cc1OC
InChIInChI=1S/C26H30N2O6/c1-25(2)13-26(3,4)23(31)20(22(25)30)21(29)16-12-17(14-7-8-14)27-28(24(16)32)15-9-10-18(33-5)19(11-15)34-6/h9-12,14,20H,7-8,13H2,1-6H3
InChIKeyKKSRGUSNHXCWKH-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.52
Rot. Bonds6

About 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione

2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione (PubChem CID 175519056) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione
PubChem CID175519056
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione
SMILESCOc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)C(C)(C)CC(C)(C)C3=O)c2=O)cc1OC
InChIInChI=1S/C26H30N2O6/c1-25(2)13-26(3,4)23(31)20(22(25)30)21(29)16-12-17(14-7-8-14)27-28(24(16)32)15-9-10-18(33-5)19(11-15)34-6/h9-12,14,20H,7-8,13H2,1-6H3
InChIKeyKKSRGUSNHXCWKH-UHFFFAOYSA-N
XLogP3.52
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione?
The IUPAC name of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione (CID 175519056) is 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione is COc1ccc(-n2nc(C3CC3)cc(C(=O)C3C(=O)C(C)(C)CC(C)(C)C3=O)c2=O)cc1OC.
What is the InChIKey of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione?
The InChIKey is KKSRGUSNHXCWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-25(2)13-26(3,4)23(31)20(22(25)30)21(29)16-12-17(14-7-8-14)27-28(24(16)32)15-9-10-18(33-5)19(11-15)34-6/h9-12,14,20H,7-8,13H2,1-6H3.
What are the key properties of 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione?
2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione has a molecular weight of 466.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-2-(3,4-dimethoxyphenyl)-3-oxopyridazine-4-carbonyl]-4,4,6,6-tetramethylcyclohexane-1,3-dione is sourced from PubChem (CID 175519056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).