N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide

C28H39N5O4 — CID 46000730

IUPACN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC(C)C)C(=O)C4CCC4)CC3)nn2)cc1OC
InChIInChI=1S/C28H39N5O4/c1-20(2)18-33(28(35)21-7-5-8-21)19-27(34)32-14-6-13-31(15-16-32)26-12-10-23(29-30-26)22-9-11-24(36-3)25(17-22)37-4/h9-12,17,20-21H,5-8,13-16,18-19H2,1-4H3
InChIKeyWVEWDRUENIXHAB-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.48
Rot. Bonds9

About N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide (PubChem CID 46000730) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
PubChem CID46000730
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC(C)C)C(=O)C4CCC4)CC3)nn2)cc1OC
InChIInChI=1S/C28H39N5O4/c1-20(2)18-33(28(35)21-7-5-8-21)19-27(34)32-14-6-13-31(15-16-32)26-12-10-23(29-30-26)22-9-11-24(36-3)25(17-22)37-4/h9-12,17,20-21H,5-8,13-16,18-19H2,1-4H3
InChIKeyWVEWDRUENIXHAB-UHFFFAOYSA-N
XLogP3.48
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833316
N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46000776
1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
CID 42833419
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 46148586
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 42832818
N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833384
1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
CID 46000877
2-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 42832718
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 46001563
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylacetamide
CID 46000671
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833325

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide (CID 46000730) is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC(C)C)C(=O)C4CCC4)CC3)nn2)cc1OC.
What is the InChIKey of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The InChIKey is WVEWDRUENIXHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-20(2)18-33(28(35)21-7-5-8-21)19-27(34)32-14-6-13-31(15-16-32)26-12-10-23(29-30-26)22-9-11-24(36-3)25(17-22)37-4/h9-12,17,20-21H,5-8,13-16,18-19H2,1-4H3.
What are the key properties of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide is sourced from PubChem (CID 46000730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).