5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one

C27H33N5O3 — CID 11123606

IUPAC5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIInChI=1S/C27H33N5O3/c1-20(33)24-25(21-10-5-4-6-11-21)29-30(2)27(34)26(24)28-14-9-15-31-16-18-32(19-17-31)22-12-7-8-13-23(22)35-3/h4-8,10-13,28H,9,14-19H2,1-3H3
InChIKeyNAYUKRZMBPSGCB-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.28
Rot. Bonds9

About 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one

5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one (PubChem CID 11123606) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one
PubChem CID11123606
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIInChI=1S/C27H33N5O3/c1-20(33)24-25(21-10-5-4-6-11-21)29-30(2)27(34)26(24)28-14-9-15-31-16-18-32(19-17-31)22-12-7-8-13-23(22)35-3/h4-8,10-13,28H,9,14-19H2,1-3H3
InChIKeyNAYUKRZMBPSGCB-UHFFFAOYSA-N
XLogP3.28
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?
The IUPAC name of 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one (CID 11123606) is 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?
The canonical SMILES for 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one is COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1.
What is the InChIKey of 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?
The InChIKey is NAYUKRZMBPSGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-20(33)24-25(21-10-5-4-6-11-21)29-30(2)27(34)26(24)28-14-9-15-31-16-18-32(19-17-31)22-12-7-8-13-23(22)35-3/h4-8,10-13,28H,9,14-19H2,1-3H3.
What are the key properties of 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one?
5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one has a molecular weight of 475.59 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-2-methyl-6-phenylpyridazin-3-one is sourced from PubChem (CID 11123606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).