methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate

C28H28N6O3 — CID 25065892

IUPACmethyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28N6O3/c1-37-26(35)19-30-28(36)21-11-12-25(29-18-21)33-13-15-34(16-14-33)27-23-10-6-5-9-22(23)24(31-32-27)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3,(H,30,36)
InChIKeyVWUXQKMNPHDUCU-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.85
Rot. Bonds7

About methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate

methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate (PubChem CID 25065892) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
PubChem CID25065892
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Namemethyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28N6O3/c1-37-26(35)19-30-28(36)21-11-12-25(29-18-21)33-13-15-34(16-14-33)27-23-10-6-5-9-22(23)24(31-32-27)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3,(H,30,36)
InChIKeyVWUXQKMNPHDUCU-UHFFFAOYSA-N
XLogP2.85
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate with MolForge

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Related Compounds

6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 25065682
1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 59240660
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
CID 135268219
methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 59240637
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59240671
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 59240598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate (CID 25065892) is methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate?
The InChIKey is VWUXQKMNPHDUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-37-26(35)19-30-28(36)21-11-12-25(29-18-21)33-13-15-34(16-14-33)27-23-10-6-5-9-22(23)24(31-32-27)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3,(H,30,36).
What are the key properties of methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate?
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate has a molecular weight of 496.57 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 25065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).