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

C28H39N5O4 — CID 42833316

IUPACN-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C28H39N5O4/c1-5-20(2)33(28(35)21-8-6-9-21)19-27(34)32-15-7-14-31(16-17-32)26-13-11-23(29-30-26)22-10-12-24(36-3)25(18-22)37-4/h10-13,18,20-21H,5-9,14-17,19H2,1-4H3
InChIKeyGQXCGLONLCDIHD-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.63
Rot. Bonds9

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

N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 42833316) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID42833316
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC NameN-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESCCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)C1CCC1
InChIInChI=1S/C28H39N5O4/c1-5-20(2)33(28(35)21-8-6-9-21)19-27(34)32-15-7-14-31(16-17-32)26-13-11-23(29-30-26)22-10-12-24(36-3)25(18-22)37-4/h10-13,18,20-21H,5-9,14-17,19H2,1-4H3
InChIKeyGQXCGLONLCDIHD-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697
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-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 46000730
N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46000776
N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46000768
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93158127
N-butan-2-yl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46002591
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93156860
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 98373169
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
N-[(2R)-butan-2-yl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 93155052
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 93156617

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (CID 42833316) is N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is CCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)C1CCC1.
What is the InChIKey of N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is GQXCGLONLCDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-5-20(2)33(28(35)21-8-6-9-21)19-27(34)32-15-7-14-31(16-17-32)26-13-11-23(29-30-26)22-10-12-24(36-3)25(18-22)37-4/h10-13,18,20-21H,5-9,14-17,19H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
N-butan-2-yl-N-[2-[4-[6-(3,4-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, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42833316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).