N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide

C28H33N5O3 — CID 53066161

IUPACN-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(N2CCN(C(=O)CCn3nc(C(=O)Nc4ccc(C)c(C)c4)ccc3=O)CC2)c(C)c1
InChIInChI=1S/C28H33N5O3/c1-19-5-9-25(22(4)17-19)31-13-15-32(16-14-31)26(34)11-12-33-27(35)10-8-24(30-33)28(36)29-23-7-6-20(2)21(3)18-23/h5-10,17-18H,11-16H2,1-4H3,(H,29,36)
InChIKeyIBROFTZFKPDLFP-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.47
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide (PubChem CID 53066161) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide
PubChem CID53066161
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(N2CCN(C(=O)CCn3nc(C(=O)Nc4ccc(C)c(C)c4)ccc3=O)CC2)c(C)c1
InChIInChI=1S/C28H33N5O3/c1-19-5-9-25(22(4)17-19)31-13-15-32(16-14-31)26(34)11-12-33-27(35)10-8-24(30-33)28(36)29-23-7-6-20(2)21(3)18-23/h5-10,17-18H,11-16H2,1-4H3,(H,29,36)
InChIKeyIBROFTZFKPDLFP-UHFFFAOYSA-N
XLogP3.47
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide (CID 53066161) is N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide is Cc1ccc(N2CCN(C(=O)CCn3nc(C(=O)Nc4ccc(C)c(C)c4)ccc3=O)CC2)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is IBROFTZFKPDLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-5-9-25(22(4)17-19)31-13-15-32(16-14-31)26(34)11-12-33-27(35)10-8-24(30-33)28(36)29-23-7-6-20(2)21(3)18-23/h5-10,17-18H,11-16H2,1-4H3,(H,29,36).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53066161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).