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

C28H39N5O4 — CID 42833384

IUPACN-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C28H39N5O4/c1-4-5-14-33(28(35)21-8-6-9-21)20-27(34)32-16-7-15-31(17-18-32)26-13-12-24(29-30-26)23-11-10-22(36-2)19-25(23)37-3/h10-13,19,21H,4-9,14-18,20H2,1-3H3
InChIKeyFOAOEHWMYTVKPI-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.63
Rot. Bonds10

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

N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 42833384) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID42833384
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC NameN-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C28H39N5O4/c1-4-5-14-33(28(35)21-8-6-9-21)20-27(34)32-16-7-15-31(17-18-32)26-13-12-24(29-30-26)23-11-10-22(36-2)19-25(23)37-3/h10-13,19,21H,4-9,14-18,20H2,1-3H3
InChIKeyFOAOEHWMYTVKPI-UHFFFAOYSA-N
XLogP3.63
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-propylpropanamide
CID 42833374
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]cyclobutanecarboxamide
CID 98433672
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42832428
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 46001563
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42833372
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
CID 42832447
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 42832812
N-butyl-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46001938
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 46000730
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42832436
N-[2-(diethylamino)ethyl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methoxyacetamide
CID 46002704
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 42832818

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (CID 42833384) is N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is CCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)C1CCC1.
What is the InChIKey of N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is FOAOEHWMYTVKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-4-5-14-33(28(35)21-8-6-9-21)20-27(34)32-16-7-15-31(17-18-32)26-13-12-24(29-30-26)23-11-10-22(36-2)19-25(23)37-3/h10-13,19,21H,4-9,14-18,20H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42833384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).