methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate

C27H27N5O2 — CID 59240637

IUPACmethyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27N5O2/c1-34-27(33)21-11-12-22(28-18-21)19-31-13-15-32(16-14-31)26-24-10-6-5-9-23(24)25(29-30-26)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3
InChIKeyXOTJVFSPJKFXSS-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.72
Rot. Bonds6

About methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate

methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 59240637) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID59240637
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Namemethyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27N5O2/c1-34-27(33)21-11-12-22(28-18-21)19-31-13-15-32(16-14-31)26-24-10-6-5-9-23(24)25(29-30-26)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3
InChIKeyXOTJVFSPJKFXSS-UHFFFAOYSA-N
XLogP3.72
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

6-[3-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 91590248
methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
CID 135268219
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
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
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 141339870
methyl 6-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyridine-3-carboxylate
CID 113282021
1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
CID 162171346
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate (CID 59240637) is methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is XOTJVFSPJKFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-27(33)21-11-12-22(28-18-21)19-31-13-15-32(16-14-31)26-24-10-6-5-9-23(24)25(29-30-26)17-20-7-3-2-4-8-20/h2-12,18H,13-17,19H2,1H3.
What are the key properties of methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59240637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).