N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C27H28N6O — CID 46856172

IUPACN-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C27H28N6O/c1-20-6-2-5-9-24(20)29-26(34)19-32-14-16-33(17-15-32)27-23-8-4-3-7-22(23)25(30-31-27)18-21-10-12-28-13-11-21/h2-13H,14-19H2,1H3,(H,29,34)
InChIKeyJCLRXOHAJXBKAR-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.68
Rot. Bonds6

About N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46856172) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46856172
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C27H28N6O/c1-20-6-2-5-9-24(20)29-26(34)19-32-14-16-33(17-15-32)27-23-8-4-3-7-22(23)25(30-31-27)18-21-10-12-28-13-11-21/h2-13H,14-19H2,1H3,(H,29,34)
InChIKeyJCLRXOHAJXBKAR-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46856172) is N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is Cc1ccccc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1.
What is the InChIKey of N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is JCLRXOHAJXBKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20-6-2-5-9-24(20)29-26(34)19-32-14-16-33(17-15-32)27-23-8-4-3-7-22(23)25(30-31-27)18-21-10-12-28-13-11-21/h2-13H,14-19H2,1H3,(H,29,34).
What are the key properties of N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46856172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).