2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one

C30H39ClN6O3 — CID 15549369

IUPAC2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCN3CCN(c4ccccc4Cl)CC3)n2)CC1
InChIInChI=1S/C30H39ClN6O3/c1-39-27-9-4-5-10-28(27)40-24-23-34-17-21-36(22-18-34)29-11-12-30(38)37(32-29)14-6-13-33-15-19-35(20-16-33)26-8-3-2-7-25(26)31/h2-5,7-12H,6,13-24H2,1H3
InChIKeyJCZQDDNBECGFKI-UHFFFAOYSA-N
MW567.13 g/mol
LogP3.32
Rot. Bonds11

About 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 15549369) has the molecular formula C30H39ClN6O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one
PubChem CID15549369
Molecular FormulaC30H39ClN6O3
Molecular Weight567.13 g/mol
Exact Mass566.28
IUPAC Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one
SMILESCOc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCN3CCN(c4ccccc4Cl)CC3)n2)CC1
InChIInChI=1S/C30H39ClN6O3/c1-39-27-9-4-5-10-28(27)40-24-23-34-17-21-36(22-18-34)29-11-12-30(38)37(32-29)14-6-13-33-15-19-35(20-16-33)26-8-3-2-7-25(26)31/h2-5,7-12H,6,13-24H2,1H3
InChIKeyJCZQDDNBECGFKI-UHFFFAOYSA-N
XLogP3.32
TPSA66.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one (CID 15549369) is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one is COc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCN3CCN(c4ccccc4Cl)CC3)n2)CC1.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is JCZQDDNBECGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3/c1-39-27-9-4-5-10-28(27)40-24-23-34-17-21-36(22-18-34)29-11-12-30(38)37(32-29)14-6-13-33-15-19-35(20-16-33)26-8-3-2-7-25(26)31/h2-5,7-12H,6,13-24H2,1H3.
What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one?
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 567.13 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-6-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 15549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).