1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride

C27H39Cl2N3O3 — CID 67387518

IUPAC1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride
SMILESCCCCc1nnc(OC2CCNCC2)cc1-c1ccc(OC2CCCCC2)c(C(C)=O)c1.Cl.Cl
InChIInChI=1S/C27H37N3O3.2ClH/c1-3-4-10-25-24(18-27(30-29-25)33-22-13-15-28-16-14-22)20-11-12-26(23(17-20)19(2)31)32-21-8-6-5-7-9-21;;/h11-12,17-18,21-22,28H,3-10,13-16H2,1-2H3;2*1H
InChIKeyNQZGZTDPBCQMPI-UHFFFAOYSA-N
MW524.53 g/mol
LogP6.37
Rot. Bonds9

About 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride

1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride (PubChem CID 67387518) has the molecular formula C27H39Cl2N3O3 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride
PubChem CID67387518
Molecular FormulaC27H39Cl2N3O3
Molecular Weight524.53 g/mol
Exact Mass523.24
IUPAC Name1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride
SMILESCCCCc1nnc(OC2CCNCC2)cc1-c1ccc(OC2CCCCC2)c(C(C)=O)c1.Cl.Cl
InChIInChI=1S/C27H37N3O3.2ClH/c1-3-4-10-25-24(18-27(30-29-25)33-22-13-15-28-16-14-22)20-11-12-26(23(17-20)19(2)31)32-21-8-6-5-7-9-21;;/h11-12,17-18,21-22,28H,3-10,13-16H2,1-2H3;2*1H
InChIKeyNQZGZTDPBCQMPI-UHFFFAOYSA-N
XLogP6.37
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride?
The IUPAC name of 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride (CID 67387518) is 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride is CCCCc1nnc(OC2CCNCC2)cc1-c1ccc(OC2CCCCC2)c(C(C)=O)c1.Cl.Cl.
What is the InChIKey of 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride?
The InChIKey is NQZGZTDPBCQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3.2ClH/c1-3-4-10-25-24(18-27(30-29-25)33-22-13-15-28-16-14-22)20-11-12-26(23(17-20)19(2)31)32-21-8-6-5-7-9-21;;/h11-12,17-18,21-22,28H,3-10,13-16H2,1-2H3;2*1H.
What are the key properties of 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride?
1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride has a molecular weight of 524.53 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-butyl-6-piperidin-4-yloxypyridazin-4-yl)-2-cyclohexyloxyphenyl]ethanone;dihydrochloride is sourced from PubChem (CID 67387518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).