[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone

C21H28N6O2 — CID 122335043

IUPAC[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)ccn1
InChIInChI=1S/C21H28N6O2/c1-29-20-16-17(8-9-22-20)21(28)27-14-12-26(13-15-27)19-7-6-18(23-24-19)25-10-4-2-3-5-11-25/h6-9,16H,2-5,10-15H2,1H3
InChIKeyUSMSLLVTIHSXRI-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.22
Rot. Bonds4

About [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 122335043) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
PubChem CID122335043
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)ccn1
InChIInChI=1S/C21H28N6O2/c1-29-20-16-17(8-9-22-20)21(28)27-14-12-26(13-15-27)19-7-6-18(23-24-19)25-10-4-2-3-5-11-25/h6-9,16H,2-5,10-15H2,1H3
InChIKeyUSMSLLVTIHSXRI-UHFFFAOYSA-N
XLogP2.22
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone with MolForge

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Related Compounds

[4-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 122335617
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 7292437
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
(2-methoxy-4-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 70740617
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(6-methoxy-3-pyridinyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343113
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
furan-3-yl-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334677
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802

Frequently Asked Questions

What is the IUPAC name of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone (CID 122335043) is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)ccn1.
What is the InChIKey of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is USMSLLVTIHSXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-29-20-16-17(8-9-22-20)21(28)27-14-12-26(13-15-27)19-7-6-18(23-24-19)25-10-4-2-3-5-11-25/h6-9,16H,2-5,10-15H2,1H3.
What are the key properties of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 396.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 122335043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).