2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one

C22H29N3O4 — CID 126940022

IUPAC2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C3COCC3NCC3(O)CCCCC3)n2)c1
InChIInChI=1S/C22H29N3O4/c1-28-17-7-5-6-16(12-17)18-8-9-21(26)25(24-18)20-14-29-13-19(20)23-15-22(27)10-3-2-4-11-22/h5-9,12,19-20,23,27H,2-4,10-11,13-15H2,1H3
InChIKeyRGGSXEXJPCZKFL-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.14
Rot. Bonds6

About 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one

2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 126940022) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID126940022
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C3COCC3NCC3(O)CCCCC3)n2)c1
InChIInChI=1S/C22H29N3O4/c1-28-17-7-5-6-16(12-17)18-8-9-21(26)25(24-18)20-14-29-13-19(20)23-15-22(27)10-3-2-4-11-22/h5-9,12,19-20,23,27H,2-4,10-11,13-15H2,1H3
InChIKeyRGGSXEXJPCZKFL-UHFFFAOYSA-N
XLogP2.14
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-methoxyphenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]oxolan-3-yl]pyridazin-3-one
CID 126939964
6-(3-methoxyphenyl)-2-[4-[(1-methyl-6-oxopyrimidin-4-yl)amino]oxolan-3-yl]pyridazin-3-one
CID 126940009
6-(3-methoxyphenyl)-2-[4-(1,3-oxazol-2-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126939969
6-(3-methoxyphenyl)-2-[4-(1,2,5-thiadiazol-3-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126939924
6-(3-methoxyphenyl)-2-[4-(1,3-thiazol-2-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126939911
N-[4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]oxolan-3-yl]pyrazine-2-carboxamide
CID 126939844
6-(dimethylamino)-N-[4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]oxolan-3-yl]pyridazine-3-carboxamide
CID 126939877
6-(3-methoxyphenyl)-2-[4-[(4-methylpyrimidin-2-yl)amino]oxolan-3-yl]pyridazin-3-one
CID 126939935
2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylamino)oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 126939925
2-[4-[(2-chloro-3-methoxyphenyl)methylamino]oxolan-3-yl]-6-pyridin-4-ylpyridazin-3-one
CID 126940339
2-[4-(cyclopropylmethylamino)oxolan-3-yl]-6-pyridin-4-ylpyridazin-3-one
CID 126940299
7-methoxy-N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)oxolan-3-yl]-1-benzofuran-2-carboxamide
CID 126940029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one (CID 126940022) is 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one is COc1cccc(-c2ccc(=O)n(C3COCC3NCC3(O)CCCCC3)n2)c1.
What is the InChIKey of 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is RGGSXEXJPCZKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-28-17-7-5-6-16(12-17)18-8-9-21(26)25(24-18)20-14-29-13-19(20)23-15-22(27)10-3-2-4-11-22/h5-9,12,19-20,23,27H,2-4,10-11,13-15H2,1H3.
What are the key properties of 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one?
2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 399.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxycyclohexyl)methylamino]oxolan-3-yl]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 126940022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).