4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

C27H30N6O3 — CID 55617778

IUPAC4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)n1
InChIInChI=1S/C27H30N6O3/c1-18(2)16-33-26(34)22-11-7-6-10-21(22)24(29-33)27(35)32-14-12-31(13-15-32)17-23-28-25(30-36-23)20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3
InChIKeyCQQLQVMQYRGSQB-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one

4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 55617778) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
PubChem CID55617778
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)n1
InChIInChI=1S/C27H30N6O3/c1-18(2)16-33-26(34)22-11-7-6-10-21(22)24(29-33)27(35)32-14-12-31(13-15-32)17-23-28-25(30-36-23)20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3
InChIKeyCQQLQVMQYRGSQB-UHFFFAOYSA-N
XLogP3.37
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one with MolForge

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Related Compounds

2-(2-methylpropyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]phthalazin-1-one
CID 55500807
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55428674
3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 55853352
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55305702
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
2-(2-methylpropyl)-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phthalazin-1-one
CID 86859583
(6-chloroquinolin-8-yl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55909156

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one (CID 55617778) is 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is Cc1ccccc1-c1noc(CN2CCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)n1.
What is the InChIKey of 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is CQQLQVMQYRGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(2)16-33-26(34)22-11-7-6-10-21(22)24(29-33)27(35)32-14-12-31(13-15-32)17-23-28-25(30-36-23)20-9-5-4-8-19(20)3/h4-11,18H,12-17H2,1-3H3.
What are the key properties of 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one?
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 486.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 55617778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).