N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide

C27H30N6O4 — CID 117083577

IUPACN-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccc(N4CCOCC4)cc3)nn2)CC1
InChIInChI=1S/C27H30N6O4/c34-27(29-21-3-6-23-24(17-21)37-18-36-23)19-9-11-33(12-10-19)26-8-7-25(30-31-26)28-20-1-4-22(5-2-20)32-13-15-35-16-14-32/h1-8,17,19H,9-16,18H2,(H,28,30)(H,29,34)
InChIKeyATCJLIZBDCAYLU-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.64
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 117083577) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
PubChem CID117083577
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccc(N4CCOCC4)cc3)nn2)CC1
InChIInChI=1S/C27H30N6O4/c34-27(29-21-3-6-23-24(17-21)37-18-36-23)19-9-11-33(12-10-19)26-8-7-25(30-31-26)28-20-1-4-22(5-2-20)32-13-15-35-16-14-32/h1-8,17,19H,9-16,18H2,(H,28,30)(H,29,34)
InChIKeyATCJLIZBDCAYLU-UHFFFAOYSA-N
XLogP3.64
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092300
1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 117087130
N-(4-morpholin-4-ylphenyl)-1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092391
1-(6-cyclopropylpyridazin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
CID 126853993
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-[6-(4-piperidin-1-ylanilino)pyridazin-3-yl]oxane-4-carboxamide
CID 113049774
N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 133313483
1-[6-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 50826108
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-[4-[(6-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzamide
CID 6457766

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide (CID 117083577) is N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(Nc3ccc(N4CCOCC4)cc3)nn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is ATCJLIZBDCAYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c34-27(29-21-3-6-23-24(17-21)37-18-36-23)19-9-11-33(12-10-19)26-8-7-25(30-31-26)28-20-1-4-22(5-2-20)32-13-15-35-16-14-32/h1-8,17,19H,9-16,18H2,(H,28,30)(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 117083577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).