[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C27H30ClN5O2 — CID 30866749

IUPAC[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(c4ccc(-c5ccc(Cl)cc5)nn4)CC3)CC2)cc1
InChIInChI=1S/C27H30ClN5O2/c1-35-24-8-6-23(7-9-24)31-16-18-33(19-17-31)27(34)21-12-14-32(15-13-21)26-11-10-25(29-30-26)20-2-4-22(28)5-3-20/h2-11,21H,12-19H2,1H3
InChIKeyWHOWHGDFBNGMMJ-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.37
Rot. Bonds5

About [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 30866749) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID30866749
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(c4ccc(-c5ccc(Cl)cc5)nn4)CC3)CC2)cc1
InChIInChI=1S/C27H30ClN5O2/c1-35-24-8-6-23(7-9-24)31-16-18-33(19-17-31)27(34)21-12-14-32(15-13-21)26-11-10-25(29-30-26)20-2-4-22(28)5-3-20/h2-11,21H,12-19H2,1H3
InChIKeyWHOWHGDFBNGMMJ-UHFFFAOYSA-N
XLogP4.37
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 30866749) is [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCN(c4ccc(-c5ccc(Cl)cc5)nn4)CC3)CC2)cc1.
What is the InChIKey of [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WHOWHGDFBNGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-35-24-8-6-23(7-9-24)31-16-18-33(19-17-31)27(34)21-12-14-32(15-13-21)26-11-10-25(29-30-26)20-2-4-22(28)5-3-20/h2-11,21H,12-19H2,1H3.
What are the key properties of [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 492.02 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 30866749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).