[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone

C20H25ClN4O — CID 76610689

IUPAC[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESCC1CN(C(=O)C2CCCCC2)CCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H25ClN4O/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyHYQACHWHEMMYPE-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.90
Rot. Bonds2

About [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone

[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone (PubChem CID 76610689) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone
PubChem CID76610689
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESCC1CN(C(=O)C2CCCCC2)CCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H25ClN4O/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyHYQACHWHEMMYPE-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone (CID 76610689) is [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone is CC1CN(C(=O)C2CCCCC2)CCN1c1nnc(Cl)c2ccccc12.
What is the InChIKey of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone?
The InChIKey is HYQACHWHEMMYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3.
What are the key properties of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone?
[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone has a molecular weight of 372.90 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 76610689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).