N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide

C27H28N6O — CID 25065894

IUPACN-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
InChIKeyFVUDSNFHNJZONL-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.58
Rot. Bonds6

About N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide

N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide (PubChem CID 25065894) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide
PubChem CID25065894
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
InChIKeyFVUDSNFHNJZONL-UHFFFAOYSA-N
XLogP3.58
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide (CID 25065894) is N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide is CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide?
The InChIKey is FVUDSNFHNJZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34).
What are the key properties of N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide?
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 25065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).