[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone

C18H23ClN6O — CID 76585156

IUPAC[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESCC1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C18H23ClN6O/c1-13-12-24(9-10-25(13)18(26)23-7-3-2-4-8-23)17-15-11-20-6-5-14(15)16(19)21-22-17/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyPLDWAHLGSFWTTH-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.79
Rot. Bonds1

About [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone

[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 76585156) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID76585156
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
SMILESCC1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)N1CCCCC1
InChIInChI=1S/C18H23ClN6O/c1-13-12-24(9-10-25(13)18(26)23-7-3-2-4-8-23)17-15-11-20-6-5-14(15)16(19)21-22-17/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyPLDWAHLGSFWTTH-UHFFFAOYSA-N
XLogP2.79
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone (CID 76585156) is [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone is CC1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)N1CCCCC1.
What is the InChIKey of [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is PLDWAHLGSFWTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-13-12-24(9-10-25(13)18(26)23-7-3-2-4-8-23)17-15-11-20-6-5-14(15)16(19)21-22-17/h5-6,11,13H,2-4,7-10,12H2,1H3.
What are the key properties of [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone?
[4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 374.88 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 76585156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).