1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one

C23H37N5O — CID 7292428

IUPAC1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C23H37N5O/c29-23(13-10-20-8-4-3-5-9-20)28-18-16-27(17-19-28)22-12-11-21(24-25-22)26-14-6-1-2-7-15-26/h11-12,20H,1-10,13-19H2
InChIKeyBWKNKXSMOWHITL-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.87
Rot. Bonds5

About 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 7292428) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID7292428
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C23H37N5O/c29-23(13-10-20-8-4-3-5-9-20)28-18-16-27(17-19-28)22-12-11-21(24-25-22)26-14-6-1-2-7-15-26/h11-12,20H,1-10,13-19H2
InChIKeyBWKNKXSMOWHITL-UHFFFAOYSA-N
XLogP3.87
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 7292428) is 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCC1CCCCC1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is BWKNKXSMOWHITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c29-23(13-10-20-8-4-3-5-9-20)28-18-16-27(17-19-28)22-12-11-21(24-25-22)26-14-6-1-2-7-15-26/h11-12,20H,1-10,13-19H2.
What are the key properties of 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one?
1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 399.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 7292428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).