4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one

C30H41ClN4O5 — CID 168962906

IUPAC4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
SMILESCOc1ccc(N(C[C@@H]2COCCO2)C2CCC(n3ncc(NC[C@@H]4COC[C@@H]5[C@H](C)[C@H]45)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C30H41ClN4O5/c1-19-26-18-39-16-20(28(19)26)13-32-27-14-33-35(30(36)29(27)31)23-5-3-21(4-6-23)34(15-25-17-38-11-12-40-25)22-7-9-24(37-2)10-8-22/h7-10,14,19-21,23,25-26,28,32H,3-6,11-13,15-18H2,1-2H3/t19-,20+,21?,23?,25+,26+,28+/m0/s1
InChIKeyJGKSONJSXBPQIC-MPTDWHBRSA-N
MW573.13 g/mol
LogP4.25
Rot. Bonds9

About 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one (PubChem CID 168962906) has the molecular formula C30H41ClN4O5 and a molecular weight of 573.13 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
PubChem CID168962906
Molecular FormulaC30H41ClN4O5
Molecular Weight573.13 g/mol
Exact Mass572.28
IUPAC Name4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
SMILESCOc1ccc(N(C[C@@H]2COCCO2)C2CCC(n3ncc(NC[C@@H]4COC[C@@H]5[C@H](C)[C@H]45)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C30H41ClN4O5/c1-19-26-18-39-16-20(28(19)26)13-32-27-14-33-35(30(36)29(27)31)23-5-3-21(4-6-23)34(15-25-17-38-11-12-40-25)22-7-9-24(37-2)10-8-22/h7-10,14,19-21,23,25-26,28,32H,3-6,11-13,15-18H2,1-2H3/t19-,20+,21?,23?,25+,26+,28+/m0/s1
InChIKeyJGKSONJSXBPQIC-MPTDWHBRSA-N
XLogP4.25
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.13
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(3R,4R)-4-methyloxan-3-yl]methylamino]pyridazin-3-one
CID 170108892
4-chloro-2-[4-[[(2S)-1,4-dioxan-2-yl]methyl-[6-(trifluoromethoxy)-3-pyridinyl]amino]cyclohexyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
CID 168963245
4-chloro-2-[4-[4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
CID 170107674
4-chloro-2-[4-[N-cyclopropyl-4-(trifluoromethoxy)anilino]cyclohexyl]-5-[[(1R,5R,6S)-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one
CID 168964078
4-chloro-5-(1,4-dioxan-2-ylmethylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115610747
4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
CID 171823786
4-chloro-2-[4-(4-cyclopropylanilino)cyclohexyl]-5-[[(3R,4S)-4-methoxyoxan-3-yl]methylamino]pyridazin-3-one
CID 168963118
4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide
CID 168964005
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
CID 171823792
5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
CID 171823787
4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
CID 171823750
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one (CID 168962906) is 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one is COc1ccc(N(C[C@@H]2COCCO2)C2CCC(n3ncc(NC[C@@H]4COC[C@@H]5[C@H](C)[C@H]45)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
The InChIKey is JGKSONJSXBPQIC-MPTDWHBRSA-N. The full InChI is InChI=1S/C30H41ClN4O5/c1-19-26-18-39-16-20(28(19)26)13-32-27-14-33-35(30(36)29(27)31)23-5-3-21(4-6-23)34(15-25-17-38-11-12-40-25)22-7-9-24(37-2)10-8-22/h7-10,14,19-21,23,25-26,28,32H,3-6,11-13,15-18H2,1-2H3/t19-,20+,21?,23?,25+,26+,28+/m0/s1.
What are the key properties of 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one has a molecular weight of 573.13 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methoxyanilino]cyclohexyl]-5-[[(1R,5R,6S,7R)-7-methyl-3-oxabicyclo[4.1.0]heptan-5-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168962906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).