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

C26H33N5O4 — CID 46000776

IUPACN-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)C4CC4)C4CC4)CC3)nn2)cc1OC
InChIInChI=1S/C26H33N5O4/c1-34-22-10-6-19(16-23(22)35-2)21-9-11-24(28-27-21)29-12-3-13-30(15-14-29)25(32)17-31(20-7-8-20)26(33)18-4-5-18/h6,9-11,16,18,20H,3-5,7-8,12-15,17H2,1-2H3
InChIKeyQYVZUSNQBMYILG-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.60
Rot. Bonds8

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

N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 46000776) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
PubChem CID46000776
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
SMILESCOc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)C4CC4)C4CC4)CC3)nn2)cc1OC
InChIInChI=1S/C26H33N5O4/c1-34-22-10-6-19(16-23(22)35-2)21-9-11-24(28-27-21)29-12-3-13-30(15-14-29)25(32)17-31(20-7-8-20)26(33)18-4-5-18/h6,9-11,16,18,20H,3-5,7-8,12-15,17H2,1-2H3
InChIKeyQYVZUSNQBMYILG-UHFFFAOYSA-N
XLogP2.60
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 46000730
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-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 46148586
3-tert-butyl-1-cyclopropyl-1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 42833407
N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 46001801
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-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylacetamide
CID 46000671
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372
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-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-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
CID 42833325
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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide (CID 46000776) is N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)C4CC4)C4CC4)CC3)nn2)cc1OC.
What is the InChIKey of N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The InChIKey is QYVZUSNQBMYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-34-22-10-6-19(16-23(22)35-2)21-9-11-24(28-27-21)29-12-3-13-30(15-14-29)25(32)17-31(20-7-8-20)26(33)18-4-5-18/h6,9-11,16,18,20H,3-5,7-8,12-15,17H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 46000776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).