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

C28H25N5O2 — CID 135268219

IUPACmethyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
SMILESC#C[C@H]1CN(c2ccc(C(=O)OC)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H25N5O2/c1-3-22-19-32(26-14-13-21(18-29-26)28(34)35-2)15-16-33(22)27-24-12-8-7-11-23(24)25(30-31-27)17-20-9-5-4-6-10-20/h1,4-14,18,22H,15-17,19H2,2H3/t22-/m0/s1
InChIKeyIXFLSZLWTKJCLR-QFIPXVFZSA-N
MW463.54 g/mol
LogP3.73
Rot. Bonds5

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

methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 135268219) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID135268219
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Namemethyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
SMILESC#C[C@H]1CN(c2ccc(C(=O)OC)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H25N5O2/c1-3-22-19-32(26-14-13-21(18-29-26)28(34)35-2)15-16-33(22)27-24-12-8-7-11-23(24)25(30-31-27)17-20-9-5-4-6-10-20/h1,4-14,18,22H,15-17,19H2,2H3/t22-/m0/s1
InChIKeyIXFLSZLWTKJCLR-QFIPXVFZSA-N
XLogP3.73
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-[[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 59240637
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
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
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 59240660
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine
CID 137497160
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 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate (CID 135268219) is methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate is C#C[C@H]1CN(c2ccc(C(=O)OC)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is IXFLSZLWTKJCLR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-3-22-19-32(26-14-13-21(18-29-26)28(34)35-2)15-16-33(22)27-24-12-8-7-11-23(24)25(30-31-27)17-20-9-5-4-6-10-20/h1,4-14,18,22H,15-17,19H2,2H3/t22-/m0/s1.
What are the key properties of methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 135268219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).