methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate

C20H22N4O5 — CID 109123556

IUPACmethyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)nn2)cc1
InChIInChI=1S/C20H22N4O5/c1-27-19(26)14-2-4-15(5-3-14)21-18(25)16-6-7-17(23-22-16)24-10-8-20(9-11-24)28-12-13-29-20/h2-7H,8-13H2,1H3,(H,21,25)
InChIKeyRPOCWIOAQOJSBD-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate

methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109123556) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109123556
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namemethyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)nn2)cc1
InChIInChI=1S/C20H22N4O5/c1-27-19(26)14-2-4-15(5-3-14)21-18(25)16-6-7-17(23-22-16)24-10-8-20(9-11-24)28-12-13-29-20/h2-7H,8-13H2,1H3,(H,21,25)
InChIKeyRPOCWIOAQOJSBD-UHFFFAOYSA-N
XLogP1.86
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carboxamide
CID 109123570
N-(3-chloro-4-fluorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carboxamide
CID 109123541
N-(2,4-dimethylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carboxamide
CID 109123515
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-fluorophenyl)pyridazine-3-carboxamide
CID 109123532
N-(5-chloro-2-methylphenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carboxamide
CID 109123538
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonyl]amino]benzoate
CID 109160015
N-(4-carbamoylphenyl)-6-morpholin-4-ylpyridazine-3-carboxamide
CID 121028121
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
CID 44902452
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 109123501
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109174068
4-chloro-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]benzamide
CID 113014074
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109159983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate (CID 109123556) is methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)nn2)cc1.
What is the InChIKey of methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is RPOCWIOAQOJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-27-19(26)14-2-4-15(5-3-14)21-18(25)16-6-7-17(23-22-16)24-10-8-20(9-11-24)28-12-13-29-20/h2-7H,8-13H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109123556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).