2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H25N3O4 — CID 126934567

IUPAC2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(=O)n(C2CCC(NC(=O)C3Oc4ccccc4OC3C)CC2)n1
InChIInChI=1S/C21H25N3O4/c1-13-7-12-19(25)24(23-13)16-10-8-15(9-11-16)22-21(26)20-14(2)27-17-5-3-4-6-18(17)28-20/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,22,26)
InChIKeyOORKWXULEKVDJV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 126934567) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID126934567
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(=O)n(C2CCC(NC(=O)C3Oc4ccccc4OC3C)CC2)n1
InChIInChI=1S/C21H25N3O4/c1-13-7-12-19(25)24(23-13)16-10-8-15(9-11-16)22-21(26)20-14(2)27-17-5-3-4-6-18(17)28-20/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,22,26)
InChIKeyOORKWXULEKVDJV-UHFFFAOYSA-N
XLogP2.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]pyrimidine-2-carboxamide
CID 126934619
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2-oxo-1H-pyridine-3-carboxamide
CID 126934601
N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 126934650
N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]quinoxaline-2-carboxamide
CID 126934572
1,5-dimethyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]pyrazole-3-carboxamide
CID 126934624
N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137193676
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 129418427
6-methyl-2-[4-(pyrazolo[1,5-a]pyrazin-4-ylamino)cyclohexyl]pyridazin-3-one
CID 126934706
(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100748728

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 126934567) is 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(=O)n(C2CCC(NC(=O)C3Oc4ccccc4OC3C)CC2)n1.
What is the InChIKey of 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OORKWXULEKVDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-7-12-19(25)24(23-13)16-10-8-15(9-11-16)22-21(26)20-14(2)27-17-5-3-4-6-18(17)28-20/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,22,26).
What are the key properties of 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 126934567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).